Ab initiocalculation for the fundamental frequencies of H2O
- 20 April 1984
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 51 (6) , 1321-1330
- https://doi.org/10.1080/00268978400100861
Abstract
The question of the best method to determine frequencies of triatomic molecules by entirely ab initio methods is discussed, with reference to H2O. MCSCF-CI calculations are reported at selected geometries, and have been used to generate a potential surface from which the vibrational energies are calculated by a variational method. The calculated fundamental frequencies are in error by 28 cm-1 (bend), and 10 cm-1 and 4 cm-1 (symmetric and asymmetric stretch).Keywords
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