使用从头算势能面进行H5O2+的全维振动计算。

Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface.

作者信息

McCoy Anne B, Huang Xinchuan, Carter Stuart, Landeweer Marc Y, Bowman Joel M

机构信息

Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA.

出版信息

J Chem Phys. 2005 Feb 8;122(6):061101. doi: 10.1063/1.1857472.

DOI:10.1063/1.1857472

PMID:15740358

Abstract

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.

摘要

我们使用新的从头算势能面[X. Huang, B. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005)]，对H(5)O(2)(+)的选定振动态进行了全维量子扩散蒙特卡罗（DMC）和变分计算。严格的DMC计算聚焦于零点态的能量和性质。OH伸缩基频也使用“固定节点”DMC计算并通过代码MULTIMODE的两个版本进行变分计算。这些结果与Yeh等人的红外多光子解离测量结果[L. I. Yeh, M. Okumura, J. D. Myers, J. M. Price, and Y. T. Lee, J. Chem. Phys. 91, 7319 (1989)]进行了比较。还报告了共享氢的几种模式能量的一些初步结果。