The method of non-paired spatial orbitals |
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| Authors: | D M Hirst Mary E Linington |
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| Institution: | (1) Department of Molecular Sciences, The University of Warwick, CV4 7AL Coventry, England |
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| Abstract: | The calculation of non-paired spatial orbitals and alternant molecular orbital wavefunctions for the benzyl radical is described. The NPSO and AMO methods give comparable energy lowerings which indicate that they make substantial allowance for electron correlation. The calculated spin densities are not in very good accord with experiment and it is thought that this reflects inadequacies in the integral approximations used. |
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