An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines

Theoretical Chemistry Accounts - Tập 32 Số 2 - Trang 111-134 - 1973
Joan E. Ridley1, Michael C. Zerner1
1Department of Chemistry, University of Guelph, NIG 2WI, Guelph, Ontario, Canada

Tóm tắt

Từ khóa


Tài liệu tham khảo

Parr,R.G.: The quantum theory of molecular electronic structure. W. A. Benjamin, Inc. 1964

Fischer-Hjalmers,I.: Acta Chem. Scand. 22, 607 (1968)

Pople,J.A., Santry,D.P., Segal,G.A.: J. Chem. Phys. 43, S 129 (1965)

Pople,J.A., Segal,G.A.: J. Chem. Phys. 43, S 136 (1965)

Pople,J.A., Segal,G.A.: J. Chem. Phys. 44, 3289 (1966)

Pople,J.A., Beveridge,D.L., Dobosh,P.A.: J. Chem. Phys. 47, 2026 (1967)

Del Bene, J.,Jaffé,H.H.: J. Chem. Phys. 48, 1807 (1968); 48, 4050 (1968)

Slater,J.C.: Phys. Rev. 36, 57 (1930)

Zerner,M.C.: In: Herman,F., McLean,A.S., Nesbet,R.K. (Eds.): Computational methods for large molecules, p. 117, New York, London: Plenum Press, 1973

Moore,C.E.: Atomic energy levels. U.S. Department of Commerce, National Bureau of Standards, Circular 467 (1949)

Hinze,J., Jaffé,H.H.: J. Chem. Phys. 38, 1834 (1963)

Mataga,N., Nishimoto,K.: Z. Physik. Chem. (Frankfurt) 13, 140 (1957)

Pariser,R., Parr,R.G.: J. Chem. Phys. 21, 767 (1953)

Weiss,K.: Private communication (1970)

Roothaan,C.C.J.: Rev. Mod. Phys. 23, 69 (1951)

Parkin,J.E., Innes,K.K.: J. Mol. Spectr. 15, 407 (1965)

McHugh,A.J., Gouterman,M.: Theoret. Chim. Acta (Berl.) 13, 249 (1969)

Robin,M.B., Kuebler,N.A., Brundle,C.R.: In: Shirley,D.A. (Ed.): Electron spectroscopy, p. 370?373. Amsterdam, London: North-Holland Publishing Company, 1972

Fridh,C., Åsbrink,L., Lindholm,E.: Chem. Phys. Letters 15, 282 (1972)

Shulman,J.M., Moskowitz,J.W.: J. Chem. Phys. 47, 3491 (1967)

Innes,K.K., Byrne,J.P., Ross,I.G.: J. Mol. Spectr. 22, 125 (1967)

Sponer,H., Rush,J.: J. Chem. Phys. 20, 1847 (1952)

Al-Jobourg, M.I., Turner, D.W.: J. Chem. Soc. p. 4434 (1964)

Clementi,E.: J. Chem. Phys. 46, 4725 (1967); 46, 4731 (1967); 46, 4737 (1967)

Picket et al.: J. Am. Chem. Soc. 75, 1618 (1953)

Price,W.C., Walsh,A.D.: Proc. Roy. Soc. (Lond.) 179 A, 20 (1941)

Herzberg,G.: Electronic spectra of polyatomic molecules, New York: Van Nostrand, 1966

Turner, D. W.: Advances in physical organic chemistry 4, 31 (1966)

Robinson,G.W., El-Sayed,M.A.: Mol. Phys. 4, 273 (1961)

Brinen,J.S., Goodman,L.: J. Chem. Phys. 35, 1219 (1961)

Fischer,G., Small,G.J.: unpublished

George,G.A., Morris,G.C.: J. Mol. Spectr. 26, 67 (1968)

Hummel,R.L., Ruedenberg,K.: J. Phys. Chem. 66, 2334 (1962)

Pariser,R.: J. Chem. Phys. 24, 250 (1956)

Hammond,V.J., Price,W.C., Teegan,J.P., Walsh,A.D.: Discuss. Faraday Soc. 9, 53 (1950)

Glass,R.W, Robertson,L.C., Merritt,J.A.: J. Chem. Phys. 53, 3857 (1970)

Hochstrasser,R.M., Marzzocco,C.: J. Chem. Phys. 49, 971 (1968)

Ellis,R.L., Kuehnlenz,G., Jaffé,H.H.: Theoret. Chim. Acta (Berl.) 26, 131 (1972)

Hackmeyer,H., Whitten,J.L.: J. Chem. Phys. 54, 3739 (1971)