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The CO molecule is bound on the Mg\u003Cjats:sup>2+\u003C\u002Fjats:sup> site of MgO with a chemisorption energy of about 0.2 eV. The binding mechanism is electrostatic in nature and arises almost entirely from the interaction of the weak electric field generated by the ionic surface and the CO charge distribution, with negligible contributions from chemical effects as the CO σ donation. When CO is bound through carbon, its vibrational frequency increases with respect to the gas‐phase value. This shift, Δ, has been analyzed and decomposed into the sum of different contributions. It is found that the positive Δω does not arise entirely from the field–dipole interaction but is due, in part, to the increase in Pauli repulsion occurring when the CO molecule vibrates in the presence of the surface “wall.” A stronger electrostatic interaction, bringing the CO adsorbate closer to the surface, increases this wall effect and results in a more pronounced positive ω shift. It is also found that the two CO orientations exhibit opposite shifts in ω\u003Cjats:sub>\u003Cjats:italic>e\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>, thus, the two orientations can be distinguished, in principle, by IR spectroscopy. The analysis of our ab initio cluster wave functions gives a very different picture than the standard view of the metal–CO bond as arising from σ donation and π back donation.\u003C\u002Fjats:p>",{"EN":120},"Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface",{"VOID":122},"[\"6537175216883845682\"]",{"VOID":124},"10.1002\u002Fqua.560420504","PUBLICATION","VERIFIED","Auto Verify",[129],"EN","https:\u002F\u002Fonlinelibrary.wiley.com\u002Fdoi\u002F10.1002\u002Fqua.560420504",[132,153,169],{"id":133,"sortIndex":25,"researcher":24,"roles":134,"affiliations":135,"properties":144,"displayName":148,"givenName":24,"familyName":24},"7fd4d6a5-7c2a-42ce-9282-f42eec2add98",[],[136],{"id":137,"sortIndex":25,"affiliation":138,"properties":24},"35715f80-d6d6-4247-8635-4d2a249044dd",{"id":137,"createTime":24,"updateTime":24,"relativeEntities":139,"slug":24,"properties":140,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":143,"statistic":24},[],{"title":141},{"EN":142},"Dipartimento di Chimica Inorganica e Metallorganica, Centro CNR, Università di Milano, via Veneziano 21, 20133 Milano, Italy",[],{"orcid":145,"title":147,"gsAuthor":149,"openalex":151},{"VOID":146},"https:\u002F\u002Forcid.org\u002F0000-0002-4749-0751",{"EN":148},"Gianfranco Pacchioni",{"VOID":150},"[\"WxhTIxUAAAAJ\"]",{"VOID":152},"A5018929838",{"id":154,"sortIndex":155,"researcher":24,"roles":156,"affiliations":157,"properties":164,"displayName":166,"givenName":24,"familyName":24},"2b8779fc-6586-4372-bb81-e4113272f3f3",1,[],[158],{"id":137,"sortIndex":25,"affiliation":159,"properties":24},{"id":137,"createTime":24,"updateTime":24,"relativeEntities":160,"slug":24,"properties":161,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":163,"statistic":24},[],{"title":162},{"EN":142},[],{"title":165,"openalex":167},{"EN":166},"Giuseppe Cogliandro",{"VOID":168},"A5086043873",{"id":170,"sortIndex":171,"researcher":24,"roles":172,"affiliations":173,"properties":182,"displayName":186,"givenName":24,"familyName":24},"e694b84f-bf95-4275-9a7e-1cf5890abb47",2,[],[174],{"id":175,"sortIndex":25,"affiliation":176,"properties":24},"263ff84d-e667-4dc8-8656-5f928c2a0d87",{"id":175,"createTime":24,"updateTime":24,"relativeEntities":177,"slug":24,"properties":178,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":181,"statistic":24},[],{"title":179},{"EN":180},"IBM Research, Almaden Research Center, 650 Harry Road, San Jose, California 95012-6099",[],{"orcid":183,"title":185,"openalex":187},{"VOID":184},"https:\u002F\u002Forcid.org\u002F0000-0003-4931-5217",{"EN":186},"Eugene S. 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Values of exponents for the radial portion of the Slater basis atomic orbitals, the orbital ionization energies, and the beta (or bonding) parameters for these elements are reported. Use of the model to investigate equilibrium geometries, relative energy ordering of geometric isomers, spectroscopic transition energies, energy ordering of state wave functions of different symmetry, trends in dipole moments, and equilibrium stretching frequencies is reported. 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Phys., 81, 410, 10.1063\u002F1.447320",{"doi":1988},"10.1063\u002F1.447320",{"id":24,"text":1990,"url":24,"identifiers":1991},"personal communication.",{},{"id":24,"text":1993,"url":24,"identifiers":1994},"Ishikawa, 1987, Int. J. Quantum Chem. Quantum Chem. Symp., 21, 523, 10.1002\u002Fqua.560320751",{"doi":1666},{"id":24,"text":1802,"url":24,"identifiers":1996},{"doi":1804},{"id":24,"text":1998,"url":24,"identifiers":1999},"Goldman, 1986, Phys. Rev. Lett., 57, 408, 10.1103\u002FPhysRevLett.57.408",{"doi":2000},"10.1103\u002FPhysRevLett.57.408",{"id":24,"text":2002,"url":24,"identifiers":2003},"Phys. Rev. A in press.",{},{"id":24,"text":2005,"url":24,"identifiers":2006},"Visser, 1987, Chem. Phys. Lett., 134, 34, 10.1016\u002F0009-2614(87)80008-8",{"doi":2007},"10.1016\u002F0009-2614(87)80008-8",{"id":24,"text":2009,"url":24,"identifiers":2010},"Aerts, 1985, Int. J. Quantum Chem. Quantum Chem. Symp., 19, 267",{},{"id":24,"text":2012,"url":24,"identifiers":2013},"Ishikawa, 1985, Int. J. 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Chem., 63, 1812, 10.1139\u002Fv85-302",{"doi":2028},"10.1139\u002Fv85-302",{"id":24,"text":1823,"url":24,"identifiers":2030},{"doi":1825},{"id":2032,"createTime":2033,"updateTime":2033,"relativeEntities":2034,"slug":2035,"properties":2036,"entityType":125,"verifyStatus":126,"verifyTime":2033,"verifyNote":127,"languages":2047,"translateLanguages":24,"viewCount":25,"primaryUrl":2048,"fullTextUrl":24,"authors":2049,"publicationType":189,"publisherRelationship":2084,"citationCount":2137,"citationInfo":2138,"publishDate":2153,"publishYear":2139,"citationAnalyzeStatus":23,"lastCitationAnalyze":24,"indexDatabases":2154,"openAccess":24,"references":2155,"isForceReanalyzing":371},"11971e6c-166f-4300-87a2-f28253ce28a6","2025-02-02T13:59:26.501+00:00",[],"Many-body-perturbation-theory-coupled-pair-many-electron-theory-and-the-importance-of-quadruple-excitations-for-the-correlation-problem",{"openalex":2037,"mag":2039,"abstract":2041,"title":2043,"doi":2045},{"VOID":2038},"W2080618037",{"VOID":2040},"2080618037",{"EN":2042},"\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>Many‐body (diagrammatic) perturbation theory (\u003Cjats:sc>MBPT\u003C\u002Fjats:sc>), coupled‐pair many‐electron theory (\u003Cjats:sc>CPMET\u003C\u002Fjats:sc>), and configuration interaction (\u003Cjats:sc>CI\u003C\u002Fjats:sc>) are investigated with particular emphasis on the importance of quadruple excitations in correlation theories. These different methods are used to obtain single, double, and quadruple excitation contributions to the correlation energy for a series of molecules including CO\u003Cjats:sub>2\u003C\u002Fjats:sub>, HCN, N\u003Cjats:sub>2\u003C\u002Fjats:sub>, CO, BH\u003Cjats:sub>3\u003C\u002Fjats:sub>, and NH\u003Cjats:sub>3\u003C\u002Fjats:sub>. It is demonstrated that the sum of double and quadruple excitation diagrams through fourth‐order perturbation theory is usually quite close to the \u003Cjats:sc>CPMET\u003C\u002Fjats:sc> result for these molecules at equilibrium geometries. The superior reliability of the \u003Cjats:sc>CPMET\u003C\u002Fjats:sc> model as a function of internuclear separation is illustrated by studying the \u003Cjats:sup>1\u003C\u002Fjats:sup>∑\u003Cjats:inline-graphic xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"graphic\u002Ftex2gif-stack-1.gif\" xlink:title=\"urn:x-wiley:00207608:media:QUA560140504:tex2gif-stack-1\" \u002F> potential curve of Be\u003Cjats:sub>2\u003C\u002Fjats:sub>. This molecule violates the assumption common to nondegenerate perturbation theory that only a single reference function is important and this causes improper behavior of the potential curve as a function of \u003Cjats:italic>R\u003C\u002Fjats:italic>. This is resolved once the quadruple excitation terms are fully included by \u003Cjats:sc>CPMET\u003C\u002Fjats:sc>.\u003C\u002Fjats:p>",{"EN":2044},"Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem",{"VOID":2046},"10.1002\u002Fqua.560140504",[129],"https:\u002F\u002Fonlinelibrary.wiley.com\u002Fdoi\u002F10.1002\u002Fqua.560140504",[2050,2069],{"id":2051,"sortIndex":25,"researcher":24,"roles":2052,"affiliations":2053,"properties":2062,"displayName":2066,"givenName":24,"familyName":24},"1ef06264-1e72-4c79-84fb-9e1aeb1f86cb",[],[2054],{"id":2055,"sortIndex":25,"affiliation":2056,"properties":24},"cea5bd1f-f605-486b-9132-86df5680b408",{"id":2055,"createTime":24,"updateTime":24,"relativeEntities":2057,"slug":24,"properties":2058,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2061,"statistic":24},[],{"title":2059},{"VI":2060},"Battelle, Columbus Laboratories, Columbus, Ohio 43201, U.S.A.",[],{"orcid":2063,"title":2065,"openalex":2067},{"VOID":2064},"https:\u002F\u002Forcid.org\u002F0000-0003-3865-9639",{"EN":2066},"Rodney J. Bartlett",{"VOID":2068},"A5088187289",{"id":2070,"sortIndex":155,"researcher":24,"roles":2071,"affiliations":2072,"properties":2079,"displayName":2081,"givenName":24,"familyName":24},"6f4483be-f0e7-4d77-b9d5-291a0997e766",[],[2073],{"id":2055,"sortIndex":25,"affiliation":2074,"properties":24},{"id":2055,"createTime":24,"updateTime":24,"relativeEntities":2075,"slug":24,"properties":2076,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2078,"statistic":24},[],{"title":2077},{"VI":2060},[],{"title":2080,"openalex":2082},{"EN":2081},"George D. Purvis",{"VOID":2083},"A5051175472",{"url":24,"publisher":2085,"properties":2131},{"id":6,"createTime":7,"updateTime":8,"relativeEntities":2086,"slug":10,"properties":2087,"entityType":22,"verifyStatus":23,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":25,"subjectFields":2092,"manageAffiliations":2105,"indexDatabases":2116,"url":101,"thumbnailPath":24,"statistic":24,"gsStatistic":24,"type":24,"analyzePriority":24},[],{"country":2088,"eissn":2089,"issn":2090,"title":2091},{"VOID":13},{"VOID":15},{"VOID":17},{"EN":19},[2093,2097,2101],{"id":28,"createTime":24,"updateTime":24,"relativeEntities":2094,"label":2095,"description":2096,"parentId":24,"standard":24,"scholarHubFieldId":24},[],{"EN":31},{},{"id":34,"createTime":24,"updateTime":24,"relativeEntities":2098,"label":2099,"description":2100,"parentId":24,"standard":24,"scholarHubFieldId":24},[],{"EN":37},{},{"id":40,"createTime":24,"updateTime":24,"relativeEntities":2102,"label":2103,"description":2104,"parentId":24,"standard":24,"scholarHubFieldId":24},[],{"EN":43},{},[2106,2111],{"id":47,"createTime":24,"updateTime":24,"relativeEntities":2107,"slug":24,"properties":2108,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2110,"statistic":24},[],{"title":2109},{"EN":51},[],{"id":54,"createTime":24,"updateTime":24,"relativeEntities":2112,"slug":24,"properties":2113,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2115,"statistic":24},[],{"title":2114},{"EN":58},[],[2117,2124],{"id":62,"indexDatabase":2118,"url":75,"indexYears":24,"academicFieldIds":2123,"indexDatabaseRanking":24},{"id":64,"createTime":24,"updateTime":24,"relativeEntities":2119,"label":2120,"description":2121,"key":71,"publicationTags":2122,"standard":24},[],{"EN":67,"VI":67},{"EN":69,"VI":70},[73,74],[77,78,79,80,81],{"id":83,"indexDatabase":2125,"url":94,"indexYears":95,"academicFieldIds":2130,"indexDatabaseRanking":100},{"id":85,"createTime":24,"updateTime":24,"relativeEntities":2126,"label":2127,"description":2128,"key":91,"publicationTags":2129,"standard":24},[],{"EN":88,"VI":88},{"EN":88,"VI":90},[93],[97,98,99],{"issue":2132,"pages":2133,"volume":2135},{"VOID":239},{"VOID":2134},"561-581",{"VOID":2136},"14",1529,{"total":2137,"publishYear":2139,"statisticByYear":2140},1978,{"2012":2141,"2013":2142,"2014":2142,"2015":2143,"2016":2144,"2017":2145,"2018":2146,"2019":2147,"2020":2148,"2021":2149,"2022":2150,"2023":2151,"2024":2152,"2025":171},44,49,53,37,50,47,46,42,41,24,38,33,"1978-11-01",[100,73],[2156,2159,2162,2165,2168,2171,2174,2177,2180,2183,2186,2189,2192,2195,2198,2201,2204,2207,2210,2214,2217,2220,2223,2226,2229,2232,2235,2238,2241,2244,2247,2250,2253,2256,2259,2262,2265,2268,2271,2274,2277,2280,2283,2286,2289,2292,2295,2298,2301,2304,2307,2310,2313,2316,2319,2321,2324,2327,2330,2333,2336,2339,2342,2345,2348,2351,2354,2357,2360,2363],{"id":24,"text":2157,"url":24,"identifiers":2158},"10.1103\u002FPhysRev.97.1474",{"doi":2157},{"id":24,"text":2160,"url":24,"identifiers":2161},"10.1098\u002Frspa.1950.0036",{"doi":2160},{"id":24,"text":2163,"url":24,"identifiers":2164},"Pauncz R., 1967, Alternant Molecular Orbital Method",{},{"id":24,"text":2166,"url":24,"identifiers":2167},"10.1063\u002F1.1679283",{"doi":2166},{"id":24,"text":2169,"url":24,"identifiers":2170},"10.1007\u002FBF02394558",{"doi":2169},{"id":24,"text":2172,"url":24,"identifiers":2173},"10.1063\u002F1.430638",{"doi":2172},{"id":24,"text":2175,"url":24,"identifiers":2176},"10.1002\u002Fqua.560100802",{"doi":2175},{"id":24,"text":2178,"url":24,"identifiers":2179},"10.1002\u002Fqua.560110112",{"doi":2178},{"id":24,"text":2181,"url":24,"identifiers":2182},"10.1016\u002F0009-2614(77)80161-9",{"doi":2181},{"id":24,"text":2184,"url":24,"identifiers":2185},"10.1016\u002F0009-2614(78)80374-1",{"doi":2184},{"id":24,"text":2187,"url":24,"identifiers":2188},"Kutzelnigg W., 1977, Electronic Structure Theory",{},{"id":24,"text":2190,"url":24,"identifiers":2191},"10.1007\u002F978-94-010-2156-2_2",{"doi":2190},{"id":24,"text":2193,"url":24,"identifiers":2194},"10.1002\u002Fqua.560080106",{"doi":2193},{"id":24,"text":2196,"url":24,"identifiers":2197},"Shavitt I., 1977, Int. J. Quant. Chem., Quant. Chem. Symp., 11, 131",{},{"id":24,"text":2199,"url":24,"identifiers":2200},"10.1002\u002Fqua.560120804",{"doi":2199},{"id":24,"text":2202,"url":24,"identifiers":2203},"10.1016\u002F0009-2614(72)80140-4",{"doi":2202},{"id":24,"text":2205,"url":24,"identifiers":2206},"Roos B., 1977, Electronic Structure Theory",{},{"id":24,"text":2208,"url":24,"identifiers":2209},"Shih S.‐K., 1978, Chem. Phys. Lett., 29, 241",{},{"id":24,"text":2211,"url":24,"identifiers":2212},"Brueckner K. A., Phys. 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Chem. Phys., 14, 35",{},{"id":24,"text":2269,"url":24,"identifiers":2270},"10.1103\u002FPhysRevA.5.50",{"doi":2269},{"id":24,"text":2272,"url":24,"identifiers":2273},"10.1016\u002F0009-2614(76)85390-0",{"doi":2272},{"id":24,"text":2275,"url":24,"identifiers":2276},"10.1002\u002Fqua.560030202",{"doi":2275},{"id":24,"text":2278,"url":24,"identifiers":2279},"Paldus J., 1973, Energy, Structure, and Reactivity",{},{"id":24,"text":2281,"url":24,"identifiers":2282},"10.1002\u002Fqua.560020612",{"doi":2281},{"id":24,"text":2284,"url":24,"identifiers":2285},"10.1103\u002FPhysRev.46.618",{"doi":2284},{"id":24,"text":2287,"url":24,"identifiers":2288},"10.1063\u002F1.436023",{"doi":2287},{"id":24,"text":2290,"url":24,"identifiers":2291},"10.1002\u002Fqua.560100617",{"doi":2290},{"id":24,"text":2293,"url":24,"identifiers":2294},"Hurley A. L., 1976, Electron Correlation in Small Molecules",{},{"id":24,"text":2296,"url":24,"identifiers":2297},"10.1002\u002Fqua.560050402",{"doi":2296},{"id":24,"text":2299,"url":24,"identifiers":2300},"L. T.Redmon G. D.Purvis andR. J.Bartlett J. Chem. Phys. in press.",{},{"id":24,"text":2302,"url":24,"identifiers":2303},"10.1103\u002FRevModPhys.39.771",{"doi":2302},{"id":24,"text":2305,"url":24,"identifiers":2306},"Lindgren L., 1978, Int. J. Quant. Chem., Quant. Chem. Symp., 12, 33",{},{"id":24,"text":2308,"url":24,"identifiers":2309},"10.1063\u002F1.431600",{"doi":2308},{"id":24,"text":2311,"url":24,"identifiers":2312},"G. D.PurvisandR. J.Bartlett to be published.",{},{"id":24,"text":2314,"url":24,"identifiers":2315},"10.1016\u002F0009-2614(78)87046-8",{"doi":2314},{"id":24,"text":2317,"url":24,"identifiers":2318},"Meyer W., 1971, Int. J. Quant. Chem., Quant. Chem. Symp., 55",{},{"id":24,"text":2166,"url":24,"identifiers":2320},{"doi":2166},{"id":24,"text":2322,"url":24,"identifiers":2323},"10.1002\u002Fqua.560140505",{"doi":2322},{"id":24,"text":2325,"url":24,"identifiers":2326},"10.1063\u002F1.433055",{"doi":2325},{"id":24,"text":2328,"url":24,"identifiers":2329},"Bartlett R. J., 1977, Int. J. Quant. Chem., Quant. Chem. Symp., 11, 165",{},{"id":24,"text":2331,"url":24,"identifiers":2332},"10.1063\u002F1.1704781",{"doi":2331},{"id":24,"text":2334,"url":24,"identifiers":2335},"10.1103\u002FPhysRev.139.A357",{"doi":2334},{"id":24,"text":2337,"url":24,"identifiers":2338},"10.1063\u002F1.1701514",{"doi":2337},{"id":24,"text":2340,"url":24,"identifiers":2341},"10.1103\u002FPhysRevA.1.552",{"doi":2340},{"id":24,"text":2343,"url":24,"identifiers":2344},"10.1016\u002F0009-2614(68)80080-6",{"doi":2343},{"id":24,"text":2346,"url":24,"identifiers":2347},"10.1063\u002F1.1677063",{"doi":2346},{"id":24,"text":2349,"url":24,"identifiers":2350},"10.1063\u002F1.1680289",{"doi":2349},{"id":24,"text":2352,"url":24,"identifiers":2353},"10.1002\u002Fqua.560050819",{"doi":2352},{"id":24,"text":2355,"url":24,"identifiers":2356},"10.1063\u002F1.435986",{"doi":2355},{"id":24,"text":2358,"url":24,"identifiers":2359},"10.1002\u002Fqua.560090843",{"doi":2358},{"id":24,"text":2361,"url":24,"identifiers":2362},"10.1103\u002FPhysRev.101.1233",{"doi":2361},{"id":24,"text":2364,"url":24,"identifiers":2365},"10.1103\u002FPhysRev.106.1151",{"doi":2364},{"id":2367,"createTime":2368,"updateTime":2368,"relativeEntities":2369,"slug":2370,"properties":2371,"entityType":125,"verifyStatus":126,"verifyTime":2382,"verifyNote":127,"languages":2383,"translateLanguages":24,"viewCount":25,"primaryUrl":2384,"fullTextUrl":24,"authors":2385,"publicationType":189,"publisherRelationship":2403,"citationCount":2457,"citationInfo":2458,"publishDate":2461,"publishYear":2459,"citationAnalyzeStatus":23,"lastCitationAnalyze":24,"indexDatabases":2462,"openAccess":24,"references":2463,"isForceReanalyzing":371},"b85692fc-ce6f-4691-89b1-afffe5b44c10","2025-01-10T09:13:13.048+00:00",[],"Semilocalized-approach-to-investigation-of-chemical-reactivity",{"openalex":2372,"mag":2374,"abstract":2376,"title":2378,"doi":2380},{"VOID":2373},"W2003696561",{"VOID":2375},"2003696561",{"EN":2377},"\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>Application of the power series for the one‐electron density matrix \u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"#bib36\">Gineityte, V., J Mol Struct Theochem 1995, 343, 183\u003C\u002Fjats:ext-link> to the case of two interacting molecules is shown to yield a semilocalized approach to investigate chemical reactivity, which is characterized by the following distinctive features: (1) Electron density (ED) redistributions embracing orbitals of the reaction centers of both molecules and of their neighboring fragments are studied instead of the total intermolecular interaction energy; (2) the ED redistributions are expressed directly in the basis of fragmental orbitals (FOs) without passing to the basis of delocalized molecular orbitals (MOs) of initial molecules; (3) terms describing the ED redistributions due to an intermolecular contact arise as additive corrections to the purely monomolecular terms and thereby may be analyzed independently; (4) local ED redistributions only between orbitals of the reaction centers of both molecules are described by lower‐order terms of the power series, whereas those embracing both the reaction centers and their neighborhoods are represented by higher‐order terms. As opposed to the standard perturbative methods based on invoking the delocalized (canonical) MOs of isolated molecules, the results of the approach suggested are in‐line with the well‐known intuition‐based concepts of the classic chemistry concerning reactivity, namely, with the assumption about different roles of the reaction center and of its neighborhood in a chemical process, with the expectation about extinction of the indirect influence of a certain fragment (substituent) when its distance from the reaction center grows, etc. Such a parallelism yields quantum chemical analogs for the classic concepts and thereby gives an additional insight into their nature. The scope of validity of these concepts also is discussed. Applicability of the approach suggested to specific chemical problems is illustrated by a brief consideration of the S\u003Cjats:sub>\u003Cjats:italic>N\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>2 and Ad\u003Cjats:sub>\u003Cjats:italic>E\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>2 reactions. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 302–316, 2003\u003C\u002Fjats:p>",{"EN":2379},"Semilocalized approach to investigation of chemical reactivity",{"VOID":2381},"10.1002\u002Fqua.10704","2025-01-10T09:13:13.047+00:00",[129],"https:\u002F\u002Fonlinelibrary.wiley.com\u002Fdoi\u002F10.1002\u002Fqua.10704",[2386],{"id":2387,"sortIndex":25,"researcher":24,"roles":2388,"affiliations":2389,"properties":2398,"displayName":2400,"givenName":24,"familyName":24},"4e73c7bc-d3a8-4362-80ea-5ed57ed2d761",[],[2390],{"id":2391,"sortIndex":25,"affiliation":2392,"properties":24},"21384777-2feb-48c9-bbd7-1c1bcb8e12c3",{"id":2391,"createTime":24,"updateTime":24,"relativeEntities":2393,"slug":24,"properties":2394,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2397,"statistic":24},[],{"title":2395},{"VI":2396},"Institute of Theoretical Physics and Astronomy, Vilnius University, Gostauto 12, 2600 Vilnius, Lithuania",[],{"title":2399,"openalex":2401},{"EN":2400},"V. Gineitytė",{"VOID":2402},"A5043802816",{"url":24,"publisher":2404,"properties":2450},{"id":6,"createTime":7,"updateTime":8,"relativeEntities":2405,"slug":10,"properties":2406,"entityType":22,"verifyStatus":23,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":25,"subjectFields":2411,"manageAffiliations":2424,"indexDatabases":2435,"url":101,"thumbnailPath":24,"statistic":24,"gsStatistic":24,"type":24,"analyzePriority":24},[],{"country":2407,"eissn":2408,"issn":2409,"title":2410},{"VOID":13},{"VOID":15},{"VOID":17},{"EN":19},[2412,2416,2420],{"id":28,"createTime":24,"updateTime":24,"relativeEntities":2413,"label":2414,"description":2415,"parentId":24,"standard":24,"scholarHubFieldId":24},[],{"EN":31},{},{"id":34,"createTime":24,"updateTime":24,"relativeEntities":2417,"label":2418,"description":2419,"parentId":24,"standard":24,"scholarHubFieldId":24},[],{"EN":37},{},{"id":40,"createTime":24,"updateTime":24,"relativeEntities":2421,"label":2422,"description":2423,"parentId":24,"standard":24,"scholarHubFieldId":24},[],{"EN":43},{},[2425,2430],{"id":47,"createTime":24,"updateTime":24,"relativeEntities":2426,"slug":24,"properties":2427,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2429,"statistic":24},[],{"title":2428},{"EN":51},[],{"id":54,"createTime":24,"updateTime":24,"relativeEntities":2431,"slug":24,"properties":2432,"entityType":24,"verifyStatus":24,"verifyTime":24,"verifyNote":24,"languages":24,"translateLanguages":24,"viewCount":24,"url":24,"parentIds":2434,"statistic":24},[],{"title":2433},{"EN":58},[],[2436,2443],{"id":62,"indexDatabase":2437,"url":75,"indexYears":24,"academicFieldIds":2442,"indexDatabaseRanking":24},{"id":64,"createTime":24,"updateTime":24,"relativeEntities":2438,"label":2439,"description":2440,"key":71,"publicationTags":2441,"standard":24},[],{"EN":67,"VI":67},{"EN":69,"VI":70},[73,74],[77,78,79,80,81],{"id":83,"indexDatabase":2444,"url":94,"indexYears":95,"academicFieldIds":2449,"indexDatabaseRanking":100},{"id":85,"createTime":24,"updateTime":24,"relativeEntities":2445,"label":2446,"description":2447,"key":91,"publicationTags":2448,"standard":24},[],{"EN":88,"VI":88},{"EN":88,"VI":90},[93],[97,98,99],{"issue":2451,"pages":2453,"volume":2455},{"VOID":2452},"6",{"VOID":2454},"302-316",{"VOID":2456},"94",10,{"total":2457,"publishYear":2459,"statisticByYear":2460},2003,{"2013":155,"2016":155,"2017":155},"2003-01-01",[100,73],[2464,2467,2470,2473,2476,2479,2482,2485,2488,2491,2494,2497,2500,2503,2506,2509,2512,2515,2518,2521,2524,2527,2530,2533,2536,2539,2542,2545,2548,2551,2554,2557,2560,2563,2566,2569,2572,2575,2578,2581,2584,2587,2590,2593,2596,2599,2602,2605,2608,2611,2614,2617,2620,2623,2626,2629],{"id":24,"text":2465,"url":24,"identifiers":2466},"Klopman G., 1974, Chemical Reactivity and Reaction Paths",{},{"id":24,"text":2468,"url":24,"identifiers":2469},"March J., 1985, Advanced Organic Chemistry, Reactions, Mechanisms and Structure",{},{"id":24,"text":2471,"url":24,"identifiers":2472},"Carroll F. 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M., 1985, Pictorial Orbital Theory",{},{"id":24,"text":2561,"url":24,"identifiers":2562},"Zhidomirov G. M., 1979, Applied Quantum Chemistry. Calculations of Chemical Reactivity and Mechanisms of Reactions",{},{"id":24,"text":2564,"url":24,"identifiers":2565},"Basilevskii M. V., 1969, The MO Method and Reactivity of Organic Compounds",{},{"id":24,"text":2567,"url":24,"identifiers":2568},"Fleming I., 1976, Frontier Orbitals and Organic Chemical Reactions",{},{"id":24,"text":2570,"url":24,"identifiers":2571},"Traven V. F., 1989, Electronic Structure and Properties of Organic Compounds",{},{"id":24,"text":2573,"url":24,"identifiers":2574},"10.1016\u002FS0166-1280(02)00028-3",{"doi":2573},{"id":24,"text":2576,"url":24,"identifiers":2577},"10.1016\u002F0166-1280(95)90555-3",{"doi":2576},{"id":24,"text":2579,"url":24,"identifiers":2580},"10.1016\u002FS0166-1280(98)90223-8",{"doi":2579},{"id":24,"text":2582,"url":24,"identifiers":2583},"10.1016\u002FS0166-1280(98)00071-2",{"doi":2582},{"id":24,"text":2585,"url":24,"identifiers":2586},"10.1002\u002F(SICI)1097-461X(1998)68:2\u003C119::AID-QUA4>3.0.CO;2-Y",{"doi":2585},{"id":24,"text":2588,"url":24,"identifiers":2589},"10.1016\u002FS0166-1280(98)00600-9",{"doi":2588},{"id":24,"text":2591,"url":24,"identifiers":2592},"10.1016\u002FS0166-1280(99)00397-8",{"doi":2591},{"id":24,"text":2594,"url":24,"identifiers":2595},"10.1002\u002F(SICI)1097-461X(2000)77:2\u003C534::AID-QUA5>3.0.CO;2-P",{"doi":2594},{"id":24,"text":2597,"url":24,"identifiers":2598},"10.1016\u002FS0166-1280(01)00433-X",{"doi":2597},{"id":24,"text":2600,"url":24,"identifiers":2601},"10.1016\u002FS0166-1280(00)00628-X",{"doi":2600},{"id":24,"text":2603,"url":24,"identifiers":2604},"10.1016\u002FS0166-1280(00)00557-1",{"doi":2603},{"id":24,"text":2606,"url":24,"identifiers":2607},"Zahradnik R., 1980, Elements of Quantum Chemistry",{},{"id":24,"text":2609,"url":24,"identifiers":2610},"10.1002\u002F(SICI)1097-461X(1999)72:6\u003C559::AID-QUA3>3.0.CO;2-C",{"doi":2609},{"id":24,"text":2612,"url":24,"identifiers":2613},"10.1016\u002FS0166-1280(98)00327-3",{"doi":2612},{"id":24,"text":2615,"url":24,"identifiers":2616},"10.1016\u002FS0166-1280(02)00146-X",{"doi":2615},{"id":24,"text":2618,"url":24,"identifiers":2619},"10.1016\u002F0009-2614(74)80185-5",{"doi":2618},{"id":24,"text":2621,"url":24,"identifiers":2622},"10.1016\u002F0009-2614(82)80007-9",{"doi":2621},{"id":24,"text":2624,"url":24,"identifiers":2625},"10.1063\u002F1.444115",{"doi":2624},{"id":24,"text":2627,"url":24,"identifiers":2628},"10.1063\u002F1.446631",{"doi":2627},{"id":24,"text":2630,"url":24,"identifiers":2631},"10.1007\u002F978-94-010-1778-7",{"doi":2630},{"id":2633,"createTime":2634,"updateTime":2634,"relativeEntities":2635,"slug":2636,"properties":2637,"entityType":125,"verifyStatus":126,"verifyTime":2634,"verifyNote":127,"languages":2648,"translateLanguages":24,"viewCount":25,"primaryUrl":2649,"fullTextUrl":24,"authors":2650,"publicationType":189,"publisherRelationship":2736,"citationCount":2789,"citationInfo":2790,"publishDate":2461,"publishYear":2459,"citationAnalyzeStatus":23,"lastCitationAnalyze":24,"indexDatabases":2792,"openAccess":24,"references":2793,"isForceReanalyzing":371},"86c5ed2a-e68e-4c55-8df6-a759751c67ca","2025-01-04T23:43:45.369+00:00",[],"Molecular-structures-thermochemistry-and-electron-affinities-for-the-dichlorine-oxides-Cl-sub-2-sub-O-sub-i-n-i-sub-Cl-sub-2-sub-O-i-n-i-1-4-",{"openalex":2638,"mag":2640,"abstract":2642,"title":2644,"doi":2646},{"VOID":2639},"W1990449847",{"VOID":2641},"1990449847",{"EN":2643},"\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>The molecular structures, relative energies, vibrational frequencies, and electron affinities for the Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>\u003Cjats:italic>n\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>\u002FCl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:inline-graphic xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"graphic\u002Ftex2gif-stack-3.gif\" xlink:title=\"urn:x-wiley:00207608:media:QUA10634:tex2gif-stack-3\" \u002F> (\u003Cjats:italic>n\u003C\u002Fjats:italic> = 1–4) systems have been investigated using hybrid Hartree–Fock\u002Fdensity functional theories (BHLYP and B3LYP) and pure density functional theories (BP86 and BLYP). The three different types of neutral\u002Fanion energy differences reported in this research are the adiabatic electron affinity (EA\u003Cjats:sub>ad\u003C\u002Fjats:sub>), the vertical electron affinity (EA\u003Cjats:sub>vret\u003C\u002Fjats:sub>), and the vertical detachment energy (VDE). The basis set used in this work is of double‐ζ plus polarization quality with additional \u003Cjats:italic>s\u003C\u002Fjats:italic>‐ and \u003Cjats:italic>p\u003C\u002Fjats:italic>‐type diffuse functions, and it is denoted DZP++. The geometries are fully optimized by all four DFT methods. We have predicted a number of possible low‐lying local minima, including some that are unprecedented. Most strikingly, in several cases structures that have been observed in the laboratory turn out not to be lowest in energy for a particular chemical composition. Two structures are predicted with a formally seven‐coordinate chlorine atom. The global minima for the Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>\u003Cjats:italic>n\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>\u002FCl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:inline-graphic xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"graphic\u002Ftex2gif-stack-4.gif\" xlink:title=\"urn:x-wiley:00207608:media:QUA10634:tex2gif-stack-4\" \u002F> (\u003Cjats:italic>n\u003C\u002Fjats:italic> = 1–4) systems are ClOCl (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>2v\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), ClClO\u003Cjats:sup>−\u003C\u002Fjats:sup> (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>s\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), ClOOCl (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>2\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), OOCl\u003Cjats:inline-graphic xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"graphic\u002Ftex2gif-stack-5.gif\" xlink:title=\"urn:x-wiley:00207608:media:QUA10634:tex2gif-stack-5\" \u002F> (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>2v\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), ClOOOCl (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>2\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>\u002F\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>1\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), ClO(O\u003Cjats:sub>2\u003C\u002Fjats:sub>)Cl\u003Cjats:sup>−\u003C\u002Fjats:sup> (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>s\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>\u003Cjats:italic>),\u003C\u002Fjats:italic> \u003Cjats:italic>trans\u003C\u002Fjats:italic>‐ClO(O\u003Cjats:sub>2\u003C\u002Fjats:sub>)OCl (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>i\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), and \u003Cjats:italic>trans\u003C\u002Fjats:italic>‐ClO(O\u003Cjats:sub>2\u003C\u002Fjats:sub>)OCl\u003Cjats:sup>−\u003C\u002Fjats:sup> (\u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>\u003Cjats:italic>i\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>), respectively. The relative energies of the different minima are reported. Five of the 42 structures predicted here have been determined experimentally. Our theoretical geometries and vibrational frequencies are carefully compared with the limited available experimental results, and the BHLYP functional in general provides the best agreement. The ClClO\u003Cjats:sup>−\u003C\u002Fjats:sup> and ClClO\u003Cjats:inline-graphic xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"graphic\u002Ftex2gif-stack-6.gif\" xlink:title=\"urn:x-wiley:00207608:media:QUA10634:tex2gif-stack-6\" \u002F> ground states might be regarded as Cl\u003Cjats:sup>−\u003C\u002Fjats:sup> … ClO and Cl\u003Cjats:sup>−\u003C\u002Fjats:sup> … ClO\u003Cjats:sub>2\u003C\u002Fjats:sub> complexes, respectively. The adiabatic electron affinities, obtained at the favored DZP++ BLYP level of theory, are 3.12 eV for Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O, 3.96 eV for Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>2\u003C\u002Fjats:sub>, 3.66 eV for Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>3\u003C\u002Fjats:sub>, and 4.15 eV for Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>4\u003C\u002Fjats:sub>. The adiabatic EAs for the first three systems are similar to those of Br\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>\u003Cjats:italic>n\u003C\u002Fjats:italic>\u003C\u002Fjats:sub> (3.14, 3.80, and 3.46 eV with BLYP for Br\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>\u003Cjats:italic>n\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>, \u003Cjats:italic>n\u003C\u002Fjats:italic> = 1–3), and this may reflect the geometric similarity between these bromine and chlorine species. But, EA\u003Cjats:sub>ad\u003C\u002Fjats:sub> for Br\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>4\u003C\u002Fjats:sub> (1.97 eV) is different from Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>4\u003C\u002Fjats:sub> because the neutral and anionic bromine species have different global minimum geometries from those for Cl\u003Cjats:sub>2\u003C\u002Fjats:sub>O\u003Cjats:sub>4\u003C\u002Fjats:sub>. © 2003 Wiley Periodicals, Inc. 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