An attempt to decompose the force constants for some diatomic molecules by the derivatives of the electronic kinetic energy |
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Authors: | Ken Sakata |
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Affiliation: | (1) Faculty of Pharmaceutical Sciences, Hoshi University, Shinagawa-ku, Tokyo 142-8501, Japan |
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Abstract: | The force constants for several diatomic molecules were calculated by the derivatives of the electronic kinetic energy within the restricted Hartree–Fock formalism. The uniform scaling procedure was utilized in order to satisfy the virial theorem. The decomposition of the force constant was performed by partitioning the derivatives of the kinetic energy in several ways. |
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Keywords: | Electronic kinetic energy Uniform scaling procedure Virial theorem Force constant Diatomic molecules |
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