CNDO–SCF–CI Calculations of the Excited Electronic States of 1,3-Butadiene
- 1 January 1971
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (1) , 45-51
- https://doi.org/10.1063/1.1674636
Abstract
Energies of low‐lying excited states of s‐cis and s‐trans 1,3‐butadiene have been calculated using the CNDO–SCF method of Pople, Santry, and Segal, with the inclusion of configuration interaction among the single electron excitations. The results are shown to agree well with available experimental values. An extensive comparison is made between CNDO–SCF and recent ab initio SCF orbital and excitation energies and also excited state energies resulting from CI treatments of the excited configurations of the two theoretical methods. Results obtained from an earlier semiempirical pi‐electron calculation are also included for comparison. Charge redistribution in some CNDO excited configurations is investigated.Keywords
This publication has 24 references indexed in Scilit:
- Ab Initio SCF MO and CI Studies of the Electronic States of ButadieneThe Journal of Chemical Physics, 1968
- An application of perturbation theory ideas in configuration interaction calculationsInternational Journal of Quantum Chemistry, 1968
- Convergence studies in configuration interaction calculationsInternational Journal of Quantum Chemistry, 1968
- Electronic Transitions in Methyl-Substituted EthylenesThe Journal of Chemical Physics, 1968
- Electronic Excited States of Benzene and EthyleneThe Journal of Chemical Physics, 1967
- Molecular Orbitals for Organic Systems Parametrized from ACF Model Calculations1Journal of the American Chemical Society, 1966
- The Electronic Spectra of Aromatic Molecules II: A Theoretical Treatment of Excited States of Alternant Hydrocarbon Molecules based on Self-Consistent Molecular OrbitalsProceedings of the Physical Society. Section A, 1955
- Structure and Ultraviolet Spectra of Ethylene, Butadiene, and Their Alkyl DerivativesReviews of Modern Physics, 1942
- The Absorption Spectra of a Series of DienesReviews of Modern Physics, 1942
- The absorption spectra of conjugated dienes in the vacuum ultra-violet (1)Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1940