使用全维从头算势能面和偶极矩面计算得到的Cl-H₂O红外光谱。

The calculated infrared spectrum of Cl- H2O using a full dimensional ab initio potential surface and dipole moment surface.

作者信息

Rheinecker Jaime L, Bowman Joel M

机构信息

Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

出版信息

J Chem Phys. 2006 Apr 7;124(13):131102. doi: 10.1063/1.2186990.

DOI:10.1063/1.2186990

PMID:16613440

Abstract

We report a full dimensional ab initio-based global potential energy surface (PES) and dipole moment surface (DMS) for Cl(-)H(2)O. Both surfaces are symmetric with respect to interchange of the H atoms. The PES is a fit to thousands of electronic energies calculated using the coupled-cluster method (CCSD(T)) with a moderately large basis (aug-cc-pVTZ). The infrared spectrum and vibrational dynamics are reported and compared to experiment. These results are analyzed by examination of wave function and the dipole surface.

摘要

我们报告了基于从头算的Cl(-)H(2)O的全维势能面（PES）和偶极矩面（DMS）。两个表面对于H原子的交换都是对称的。该PES是对使用耦合簇方法（CCSD(T)）并采用中等大基组（aug-cc-pVTZ）计算得到的数千个电子能量的拟合。报告了红外光谱和振动动力学，并与实验进行了比较。通过检查波函数和偶极表面对这些结果进行了分析。