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J Phys Chem A. 2008 May 8;112(18):4324-35. doi: 10.1021/jp710066f. Epub 2008 Apr 12.

Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches.

Author information

1
Department of Chemistry, University of Otago, P.O. Box 56, Dunedin 9054, New Zealand. henrik@chemistry.otago.ac.nz

Abstract

We have calculated frequencies and intensities of fundamental and overtone vibrational transitions in water and water dimer with use of different vibrational methods. We have compared results obtained with correlation-corrected vibrational self-consistent-field theory and vibrational second-order perturbation theory both using normal modes and finally with a harmonically coupled anharmonic oscillator local mode model including OH-stretching and HOH-bending local modes. The coupled cluster with singles, doubles, and perturbative triples ab initio method with augmented correlation-consistent triple-zeta Dunning and atomic natural orbital basis sets has been used to obtain the necessary potential energy and dipole moment surfaces. We identify the strengths and weaknesses of these different vibrational approaches and compare our results to the available experimental results.

PMID:
18407701
DOI:
10.1021/jp710066f

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