Spin-Free configuration-interaction study of molecules using single-parameter alternat molecular orbitals
| Autor: | K. V. Dinesha, C. R. Sarma |
|---|---|
| Rok vydání: | 1979 |
| Předmět: |
Chemistry
Molecular orbital diagram General linear group Molecular orbital theory Configuration interaction Condensed Matter Physics Molecular physics Atomic and Molecular Physics and Optics symbols.namesake Biorthogonal system Irreducible representation symbols Molecular orbital Physical and Theoretical Chemistry Atomic physics Hamiltonian (quantum mechanics) |
| Zdroj: | International Journal of Quantum Chemistry. 15:579-588 |
| ISSN: | 1097-461X 0020-7608 |
| Popis: | 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 {2N/2–2, 12S} 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 3,1Ag and 3,1Bu states of cis- and trans-butadiene. |
| Databáze: | OpenAIRE |
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