A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II
作者： Rudolph Pariser , Robert G. Parr
DOI: 10.1063/1.1699030
关键词: Coulomb 、 Molecular orbital theory 、 Valence (chemistry) 、 Configuration interaction 、 Pariser–Parr–Pople method 、 Ionic bonding 、 Zero differential overlap 、 Atomic physics 、 Electronic structure 、 Chemistry
摘要: The theory of electronic spectra and electronic structure, the elucidation of which was begun in the first paper of this series, is further developed and applied to ethylene, butadiene, benzene, pyridine, pyrimidine, pyrazine, and s‐triazine. A realistic and consistent LCAO‐MO π‐electron theory should allow the σ‐electrons to adjust themselves to the instantaneous positions of the mobile π‐electrons. This is accomplished in the theory by assignment of empirical values to the Coulomb electronic repulsion integrals and Coulomb penetration …
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