Artefacts in computed potential energy surfaces |
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| Authors: | AR GregoryMN Paddon-Row |
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| Institution: | Department of Chemistry, School of General Studies, The Australian National University, Canberra, A.C.T., Australia, 2600 |
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| Abstract: | We examine critically the adequacy of different LCAO molecular orbital methods, especially the restricted (closed shell) LCAO Hartree-Fock method, for the construction of reliable potential energy surfaces for processes that are accompanied by a change in electron configuration. |
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