Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The vibrational self-consistent-field approximation is used to calculate excited vibrational energy levels of the water molecule in hyperspherical coordinates. The calculations are made for a global realistic Sorbie-Murrell-type potential surface for which exactum quantum variational results are known for comparison. The coupled SCF equations are solved using the discrete variable representation (DVR) method, which allows computation of the coupled multidimensional integrals in a very simple and efficient way. The results are in good agreement with exactum quantum calculations and are more accurate than SCF energy eigenvalues obtained using normal mode coordinates.
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