Departament de Química Biològica i Modelització Molecular, Institut de Química Avançada de Catalunya (IQAC-CSIC), c/Jordi Girona 18, E-08034 Barcelona, Spain.
J Chem Theory Comput. 2011 Feb 8;7(2):467-72. doi: 10.1021/ct100692x. Epub 2010 Dec 22.
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).
已经报道了使用振动二级微扰理论在 B3LYP 水平下用 6-31+G(d) 和 6-311++G(3df,3pd)基组计算的 H(+)(H2O)3、H(+)(H2O)4 和 H(+)(H2O)21 水团簇的红外非谐谱。这些非谐性结果对于评估质子化水团簇至关重要，非谐性修正可以大于 500 cm(-1)，导致 H3O(+)不对称伸缩的位移接近 2000 cm(-1)的区域。
