Anharmonicity and the Eigen-Zundel Dilemma in the IR Spectrum of the Protonated 21 Water Cluster

作者：Torrent Sucarrat Miquel^*; Anglada Josep M

来源：Journal of Chemical Theory and Computation, 2011, 7(2): 467-472.

DOI：10.1021/ct100692x

The infrared anharmonic spectra for the H(+)(H(2)O)(3), H(+)(H(2)O)(4), and H(+)(H(2)O)(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 H(3)O(+) asymmetric stretchings near the region of 2000 cm(-1).

• 出版日期2011-2