Complete configuration interaction calculation of singlet energy levels of benzene in π-electron approximation
作者： J. Kouteck� , K. Hlavat� , P. Hochmann
DOI: 10.1007/BF00525845
关键词:
摘要: Singlet energy levels of benzene molecule were calculated using the complete CI method in π-electron approximation for two sets semiempirical parameters. The inclusion triply-,tetra-, and hexa-excited configurations has practically no effect on values singlet as far parametrizations which are common procedures employed. On other hand, parameters very similar to those obtained with theoretically molecular integrals, appreciable changes spectrum observed.
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