Spin‐Free configuration‐interaction study of molecules using single‐parameter alternat molecular orbitals | Zendy

Sarma C. R. | Zendy; Dinesha K. V. | Zendy

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

Author(s) -

Sarma C. R.,

Dinesha K. V.

Publication year - 1979

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560150604

Subject(s) - atomic orbital , biorthogonal system , configuration interaction , molecular orbital , hamiltonian (control theory) , molecule , slater type orbital , complete active space , electron configuration , chemistry , full configuration interaction , spin (aerodynamics) , computational chemistry , transformation matrix , physics , quantum mechanics , molecular orbital theory , electron , mathematics , thermodynamics , computer science , artificial intelligence , wavelet , mathematical optimization , wavelet transform , kinematics

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.

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