A group contribution method applied to electronic correlation energies of molecules |
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Authors: | JB Moffat |
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Institution: | Department of Chemistry, University of Waterloo, Waterloo, Ont. Canada |
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Abstract: | A scheme for assigning molecular correlation energies to bonds within the molecule is proposed and applied to a variety of molecules for which nonempirical electronic energies and heats of formation are available. The bond correlation energies are employed to predict the molecular correlation energies of some molecules and good agreement was found between the predicted and “experimental” values. |
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