An ICSCF investigation of Walsh's rules |
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Authors: | Larilyn Zeller Stenkamp Ernest R Davidson |
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Institution: | (1) Chemistry Department BG-10, University of Washington, 98195 Seattle, Washington, USA |
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Abstract: | The ICSCF method is applied to the calculation of orbital energies as a function of bond angle for several AH2 molecules. The resulting orbital energy diagrams are quite similar in appearance to the canonical SCF results even though the sum of the ICSCF energies is the SCF energy. The method is also applied to Li2O, CO2, HCN and a few AH3 molecules with similar results. The sum of the ICSCF valence orbital energies generally correlates better with the equilibrium bond angle than does the similar sum of canonical orbital energies. |
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Keywords: | Walsh's rules Orbital energies |
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