Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 2, Pages 467-472Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100692x
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Funding
- Spanish Direccion General de Investigacion Cientifica y Tecnica (DGYCIT) [CTQ2008-06536/BQU]
- Generalitat de Catalunya [2009-SGR01472]
- Research Executive Agency [PERG05-GA-2009-249310]
- CSIC
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The infrared anharmonic spectra for the H+(H2O)(3), H+(H2O)(4), and H+(H2O)(21) water clusters have been reported using vibrational second-order perturbation theory at the B3LYP level with 6-31+G(d) and 6-311++G(3df,3pd) basis sets. The anharmonicity results crucial for the evaluation of the protonated water clusters and the anharmonic corrections can be larger than 500 cm(-1), resulting in a shift of the H3O+ asymmetric stretchings near the region of 2000 cm(-1).
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