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Issue 3, 1977
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Ab initio non-paired spatial orbital wavefunction for benzene

Abstract

This paper describes the application of the method of non-paired spatial orbitals to benzene using ab initio methods with a minimal basis set. Comparison with a configuration interaction calculation shows that the method is effective in recovering a substantial proportion of the π-electron correlation energy.

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Article information


J. Chem. Soc., Faraday Trans. 2, 1977,73, 443-445
Article type
Paper

Ab initio non-paired spatial orbital wavefunction for benzene

D. M. Hirst, J. Chem. Soc., Faraday Trans. 2, 1977, 73, 443
DOI: 10.1039/F29777300443

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