International Journal of Quantum Chemistry
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Transition states and energy barriers from density functional studies: Representative isomerization reactionsAbstract Three representative isomerization reactions (HNC → HCN, CH3 NC → CH3 CN, and N2 H2 trans → cis and sin ) have been studied using both the LCGTO–LSD and LCGTO–NLSD density functional meth... ... hiện toàn bộ
International Journal of Quantum Chemistry - Tập 52 Số 4 - Trang 695-704 - 1994
Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surfaceAbstract The interaction of CO with the MgO(100) surface has been investigated by means of all electron cluster model calculations. The CO molecule is bound on the Mg2+ 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 fie... ... hiện toàn bộ
International Journal of Quantum Chemistry - Tập 42 Số 5 - Trang 1115-1139 - 1992
Efficient excited‐state intramolecular proton transfer in acridone derivatives—A case study of Paratrimerin CAbstract Paratrimerin C is a natural acridone antioxidant that is also potent as an anti‐UV agent. The photophysical process of Paratrimerin C, including the absorption and emission and the excited state intramolecular proton transfer (ESIPT) mechanism, is studied herein with time‐dependent density functional theory. The solvent effect on ESIPT is studied for polar ... ... hiện toàn bộ
International Journal of Quantum Chemistry - Tập 123 Số 4 - 2023
Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon‐bearing isomers of fullerenes C38, C40, and C42Abstract The self‐consistent‐charge density‐functional tight‐binding (SCC‐DFTB) method is employed for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all pentagon/hexagon‐bearing isomers of C38 , C40 , and C42 as the second part ... ... hiện toàn bộ
International Journal of Quantum Chemistry - Tập 109 Số 9 - Trang 1999-2011 - 2009
On the use of an extended nucleus in Dirac-Fock Gaussian basis set calculations
International Journal of Quantum Chemistry - Tập 32 Số S21 - Trang 523-532 - 1987
On the use of gaussian-type functions in dirac-fock basis set expansion calculations
International Journal of Quantum Chemistry - Tập 34 Số S22 - Trang 457-463 - 1988
Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problemAbstract Many‐body (diagrammatic) perturbation theory (MBPT ), coupled‐pair many‐electron theory (CPMET ), and configuration interaction (CI ) are investigated with particular emphasis on the importance of quadruple excitations in correlation theories. These different methods are used to obtain single, double, an... ... hiện toàn bộ
International Journal of Quantum Chemistry - Tập 14 Số 5 - Trang 561-581 - 1978
Semilocalized approach to investigation of chemical reactivityAbstract Application of the power series for the one‐electron density matrix hiện toàn bộ
International Journal of Quantum Chemistry - Tập 94 Số 6 - Trang 302-316 - 2003
Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2O (n = 1–4)Abstract The molecular structures, relative energies, vibrational frequencies, and electron affinities for the Cl2 On 2 On = 1–4) systems have been investigated using hybrid Hartree–Fock/density functional theories (BHLYP and B3LYP) and pure density functional theories (BP86 and BLYP). The three different types of neutral/anion energy differences reported in this research are the adiabatic electron affinity (EAad ), the vertical electron affinity (EAvret ), and the vertical detachment energy (VDE). The basis set used in this work is of double‐ζ plus polarization quality with additional s ‐ and p ‐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 Cl2 On 2 On = 1–4) systems are ClOCl (C 2v − (C s C 2 C 2v C 2 C 1 2 )Cl− (C s ), trans ‐ClO(O2 )OCl (C i trans ‐ClO(O2 )OCl− (C i − and ClClO hiện toàn bộ
International Journal of Quantum Chemistry - Tập 95 Số 6 - Trang 731-757 - 2003
Theoretical and experimental studies on the thermal decomposition and fire‐extinguishing performance of cis‐1,1,1,4,4,4‐hexafluoro‐2‐buteneAbstract Due to the environmental problems caused by the existing Halon substitutes, it is essential to explore new extinguishants with better environmental friendliness. In this study, in order to evaluate the practicability of cis‐1,1,1,4,4,4‐hexafluoro‐2‐butene (HFO‐1336mzz(Z)) as a potential Halon substitution product, the thermal decomposition mechanism and fir... ... hiện toàn bộ
International Journal of Quantum Chemistry - Tập 120 Số 9 - 2020
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