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Energies of optical excitations and ionization potentials for hydrocarbons with multiple bonds according to results of the DVM ‐ X α calculations
Author(s) -
Gutsev G. L.,
Boldyrev A. I.,
Ovchinnikov A. A.
Publication year - 1986
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.560300506
Subject(s) - ionization , ionization energy , chemistry , electronic structure , atomic physics , molecule , molecular physics , computational chemistry , physics , ion , organic chemistry
The electronic structure of the C 2 H 2 , C 2 H 4 , and trans ‐C 4 H 6 molecules is calculated using the discrete variational X α ‐method ( DVM ‐ X α ). The calculated energies of optical excitations and ionization potentials are compared with both experimental data and results of other nonempirical methods. We conclude that DVM ‐ X α is a reliable method for investigating the electronic structure of polyenes.