In:
The Journal of Chemical Physics, AIP Publishing, Vol. 94, No. 9 ( 1991-05-01), p. 5917-5926
Abstract:
We present rovibrational energies and transition intensities for H2O calculated at several levels of approximation, beginning with the adiabatic approximation (separating slow bending and rotation from fast stretching modes), then coupling the slow modes with the symmetric stretch, and culminating with the inclusion of all the couplings in the Hamiltonian. Evaluation of each approximation is made by comparing the results of the ab initio spectra to experiment. A space-fixed rovibrational basis set is used for the variational calculations.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1991
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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