Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface.
Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface.
复制标题
使用从头算势能面对 H5O2 进行全维振动计算。
DOI：
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发表时间：
2005
影响因子：
4.4
通讯作者：
J. Bowman
中科院分区：
文献类型：
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作者：
A. McCoy;Xinchuan Huang;S. Carter;Marc Y Landeweer;J. Bowman
本文报道了用一种新的从头计算势能面对H（5）O（2）（+）分子振动态的全维量子扩散蒙特卡罗（DMC）和变分计算[X.黄，B。Braams和J.M. Bowman，J.Chem.Phys.122，044308（2005）]。在严格的DMC计算中，重点讨论了零点态的能量和性质。OH-拉伸的基本面也计算使用“固定节点”DMC计算和变分使用两个版本的代码MULTIMODE。这些结果与Yeh等[L. I.是的，M。Okumura，J. D.迈尔斯，J.M. Price和Y. T. Lee，J.Chem.Phys.91，7319（1989）]。还报道了几种共享氢模式的能量的一些初步结果。
We report quantum diffusion Monte Carlo (DMC) and variational calculations in full dimensionality for selected vibrational states of H(5)O(2) (+) using a new ab initio potential energy surface [X. Huang, B. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005)]. The energy and properties of the zero-point state are focused on in the rigorous DMC calculations. OH-stretch fundamentals are also calculated using "fixed-node" DMC calculations and variationally using two versions of the code MULTIMODE. These results are compared with infrared multiphoton dissociation measurements of Yeh et al. [L. I. Yeh, M. Okumura, J. D. Myers, J. M. Price, and Y. T. Lee, J. Chem. Phys. 91, 7319 (1989)]. Some preliminary results for the energies of several modes of the shared hydrogen are also reported.