Spin-Free configuration-interaction study of molecules using single-parameter alternat molecular orbitals

✍ Scribed by C. R. Sarma; K. V. Dinesha

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 508 KB
• Volume: 15
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560150604

✦ Synopsis

Abstract

A procedure is outlined for a programmable spin‐free configuration‐interaction (CI) study in molecules using single‐parameter alternant molecular orbitals for generating various configurations. The configurations were chosen to form bases for the irreducible representation {2^N/2–2^, 1^2__S__^} of the general linear group GL(n). Using a transformation to biorthogonal space the CI matrix elements of a spin‐free Hamiltonian were generated. The procedure has been used to obtain the π‐electron energies for the ^3,1^A~g~ and ^3,1^B~u~ states of cis‐ and trans‐butadiene.