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Approximate energy expression in the calculation of photoelectron transition energies |
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| Authors: | B T Pickup D W Sabo |
| Institution: | (1) Department of Chemistry, The University, S3 7HF Sheffield, England;(2) Chemistry Department, The University of British Columbia, 2036 Main Mall, University Campus, V6T 1Y6 Vancouver, British Columbia, Canada |
| Abstract: | The possibilities of using approximate self-consistent field energy functionals to reduce computation required in calculating photoelectron transition energies is examined. Numerical results for the H2O molecule indicate that this is possible without unacceptable deterioration in accuracy of results in favourable cases. |
| Keywords: | Photoelectron transition energies Configurational average Transition operator |
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