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The choice of coordinates for describing vibrations in H2O

✍ Scribed by David W. Schwenke

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
343 KB
Volume
189
Category
Article
ISSN
0009-2614

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✦ Synopsis

We consider several different coordinate systems for calculating vibrational energy levels of the water molecule. The relative effectiveness of the various coordinate systems is judged by comparing the error in predicting the ground vibrational level energy using a self-consistent wave function. Radau coordinates are found to be the system of choice, since while they are not the optimum coordinates, they are only slightly worse than an optimized, nonorthogonal, set of coordinates.

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