Energies of optical excitations and ionization potentials for hydrocarbons with multiple bonds according to results of the  DVM ‐ X  α  calculations | Zendy

Gutsev G. L. | Zendy; Boldyrev A. I. | Zendy; Ovchinnikov A. A. | Zendy

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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.

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