ISSN:
1432-2234
Keywords:
Spin distribution
;
Density matrix
;
VB structure
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A new method for the resolution of an antisymmetrized product of molecular orbitals into VB structures is proposed. Here VB structures are projected from a single Slater determinant associated with the ground state using the first-order density matrix. The present theory is applied to the ground state of some conjugated hydrocarbons, and special attention is paid to the covalent type VB structures.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01132794
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