Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches

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• 作者：Henrik G. Kjaergaard ; Anna L. Garden ; Galina M. Chaban ; R. Benny Gerber ; Devin A. Matthews ; John F. Stanton
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：May 8, 2008
• 年：2008
• 卷：112
• 期：18
• 页码：4324 - 4335
• 全文大小：129K
• 年卷期：v.112,no.18(May 8, 2008)
• ISSN：1520-5215

文摘

We have calculated frequencies and intensities of fundamental and overtone vibrational transitions in waterand 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 usingnormal modes and finally with a harmonically coupled anharmonic oscillator local mode model includingOH-stretching and HOH-bending local modes. The coupled cluster with singles, doubles, and perturbativetriples ab initio method with augmented correlation-consistent triple-ges/gifchars/zeta.gif" BORDER=0 > Dunning and atomic natural orbitalbasis sets has been used to obtain the necessary potential energy and dipole moment surfaces. We identifythe strengths and weaknesses of these different vibrational approaches and compare our results to the availableexperimental results.