Ionization potentials of ferrocene and Koopmans' theorem. An ab initio LCAO-MO-SCF calculation
作者： Marie-Madeleine Couti�re , Jean Demuynck , Alain Veillard
DOI: 10.1007/BF00868854
关键词:
摘要: The first ionization potentials of ferrocene have been computed in the LCAO-MO-SCF scheme as difference total energy for neutral molecule and positive ion. corresponding sequence is found to be IP.(e
2g
)
springer.com
sci-hub.se 参考文章(13)
R. Prins, Electronic structure of the ferricenium cation. Electron spin resonance measurements of the cations of ferrocene derivatives Molecular Physics. ,vol. 19, pp. 603- 620 ,(1970) , 10.1080/00268977000101641
Donald R. Whitman, Charles J. Hornback, Optimized Gaussian Basis SCF Wavefunctions for First‐Row Atoms The Journal of Chemical Physics. ,vol. 51, pp. 398- 402 ,(1969) , 10.1063/1.1671738
Harry B. Gray, Y. S. Sohn, N. Hendrickson, Electronic structure of metallocenes Journal of the American Chemical Society. ,vol. 93, pp. 3603- 3612 ,(1971) , 10.1021/JA00744A011
Michael F. Rettig, Russell S. Drago, Electron delocalization in paramagnetic metallocenes. II. Extended Hueckel Molecular orbital calculations Journal of the American Chemical Society. ,vol. 91, pp. 3432- 3441 ,(1969) , 10.1021/JA01041A006
B. Roos, A. Veillard, G. Vinot, Gaussian basis sets for molecular wavefunctions containing third-row atoms Theoretical Chemistry Accounts. ,vol. 20, pp. 1- 11 ,(1971) , 10.1007/BF00529105
A. T. Armstrong, D. G. Carroll, S. P. McGlynn, Semiempirical Molecular‐Orbital Calculations. IV. Some Metallocenes The Journal of Chemical Physics. ,vol. 47, pp. 1104- 1111 ,(1967) , 10.1063/1.1711994
J.H. Schachtschneider, R. Prins, P. Ros, Molecular orbital calculations on vanadocene ferrocene and nickelocene Inorganica Chimica Acta. ,vol. 1, pp. 462- 466 ,(1967) , 10.1016/S0020-1693(00)93223-7
R. Dieter Fischer, Zur metall-ring-bindung in sandwich-komplexen Theoretical Chemistry Accounts. ,vol. 1, pp. 418- 431 ,(1963) , 10.1007/BF00527092
Steven M. Schildcrout, Ralph G. Pearson, Fred E. Stafford, Ionization potentials of tris(.beta.-diketonate)metal(III) complexes and Koopmans' theorem Journal of the American Chemical Society. ,vol. 90, pp. 4006- 4010 ,(1968) , 10.1021/JA01017A017
J. Demuynck, A. Veillard, G. Vinot, Ab initio calculation of the electronic structure of the Ni(CN)42− ion Chemical Physics Letters. ,vol. 10, pp. 522- 525 ,(1971) , 10.1016/0009-2614(71)87028-8