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An analysis of VB structures in MO wave functions I (1994)

Maki, Izumi ; Kitaura, Kazuo ; Nishimoto, Kichisuke

Springer

Theoretical chemistry accounts 89 (1994), S. 89-104

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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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