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Test of the adiabatic approximation for vibrational energies of H2O

✍ Scribed by Hubert Romanowski; Joel M. Bowman

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
404 KB
Volume
110
Category
Article
ISSN
0009-2614

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✦ Synopsis

The adiabatic approximation for vibrational energies of three-mode IlaO is tested against accurate vibratiowl selfconststcnt field plus configuration interaction calculations. As formulated and applied in normal coordinates, the approxh is to couple the two high-frequency stretching modes exactly for fixed values of the Ior-frequency bending mode. The bending motion is then governed by the stretching ei~envahre plus the diagonal bending part of the full potential. The adiabatic method gives quite accurate results for St&es which are not strongly perturbed.

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