| Autor: |
Chang, Bernard H., Secrest, Don |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/15/1991, Vol. 94 Issue 2, p1196, 12p |
| Abstrakt: |
It is shown that by reexpanding the interaction potential for a molecule as a product of functions of the internal coordinates, the Hamiltonian matrix may be rapidly and efficiently computed and the rotation–vibration eigenvalues of the molecule may be easily computed for a number of rotational states. The Kratzer oscillator functions are found to be a rapidly converging set for this purpose. The method was tested on the HCN molecule using a potential for which accurate earlier calculations are available for comparison. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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