Premium
Pauli repulsion in the open shell species BeH and Co +
Author(s) -
Chang T.C.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130303
Subject(s) - pauli exclusion principle , valence bond theory , open shell , atomic orbital , molecular orbital , chemistry , orbital hybridisation , molecular orbital theory , generalized valence bond , natural bond orbital , wave function , non bonding orbital , atomic physics , modern valence bond theory , molecular physics , physics , quantum mechanics , computational chemistry , electron , molecule , density functional theory
Using the natural bond orbital method, one may associate the valence bond configuration and Lewis structure concepts to wave functions consisting of molecular orbitals and thus gain intuitive insight into the molecular potential energy curves. Natural bond orbital analysis of the restricted open shell Hartree–Fock and unrestricted Hartree–Fock wave functions for the BeH ground state provides an intuitive model to help understand the nature of the bonding in this open shell species. The contrasting behavior of the bonding orbitals for different spins can be attributed to differences in the Pauli repulsive interactions with the lonepair orbitals. Such behavior occurs in BeH( 2 Σ) but does not in CO + ( 2 Π) because the Pauli repulsion depends on the orbital overlap.