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Exact vibrational energies of non-rotating H2O and D2O using an accurate ab initio potential

✍ Scribed by Joel M. Bowman; Andrzej Wierzbicki; Jose Zúñiga

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
470 KB
Volume
150
Category
Article
ISSN
0009-2614

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✦ Synopsis

Variationally exact vibrational energies are reported for non-rotating Hz0 and DzO using the recent CCSDT-1 ab initio potential of Bartlett, Cole, Purvis, Ermler, Hsieh and Shavitt as tit to an SPF quartic force field by Ermler. Twenty vibrational states are calculated for H20 and D20 and compared with experimental data. The agreement with experiment is fairly good; however, when the second-order bending force constant is reduced slightly, the agreement with experiment improves significantly. For eighteen states of H,O the largest error is 15 cm-' and the average absolute error is 6 cm-'. For eight states of D,O the largest error is 7 cm-' and the average absolute error is 4 cm-'.

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