Influence des charges nucléaires effectives σ et π sur les calculs LCAO-MO-SCF-π |
| |
Authors: | Jacques-Claude Simon Louis Pujol |
| |
Institution: | (1) Laboratoire de Chimie théorique, Faculté des Sciences, Place Victor Hugo, F-13, Marseille (3e) |
| |
Abstract: | Application of the LCAO-MO-SCF- method to conjugated hydrocarbons leads with the effective nuclear Slater's charges, Zeff = Zeff = 3.25 to electronic transitions higher than experimental ones by about 50%.We show that in the case of all trans linear polyenes and fulvene, one may obtain satisfying results by the same method, without any reference to experience, by taking Zeff = 3.0 Zeff = 3.55. There the effective nuclear charges are near of these of the valence state of carbon V
41s2t1t2t32ptz:Zeff = 2.971 Zeff = 3.382 10]. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|