Ab initio dipole polarizability surfaces of water molecule:: Static and dynamic at 514.5 nm -: art. no. 144310
Ab initio dipole polarizability surfaces of water molecule:: Static and dynamic at 514.5 nm -: art. no. 144310
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DOI：
10.1063/1.1867437
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发表时间：
2005-04-08
影响因子：
4.4
通讯作者：
Avila, G
中科院分区：
文献类型：
--
作者：
Avila, G
在精心设计的基础集上进行了耦合簇计算，以获得在514.5 nm, α (514.5 nm)，水的偶极极化表面的静态，α和动态。我们使用了一个中等大小的基集（13s10p6d3f/9s6p2d1f）[9s7p6d3f/ 655p2d1f]，由157个收缩的高斯型函数组成，其产生的值接近alpha [G]的hartrei - fock极限。Maroulis， J. Chem。物理学报，1994,1182（1991）。α和α (514.5 nm)表面能够再现所有关于水的偶极极化性的实验信息，特别是气态H2O、D2O和HDO的拉曼光谱。本文还报道了水分子偶极极化率的振动平均值。(C) 2005美国物理研究所。
Coupled cluster calculations with a carefully designed basis set have been performed to obtain both static, alpha, and dynamic at 514.5 nm, alpha(514.5 nm), dipole polarizability surfaces of water. We employed a medium size basis set (13s10p6d3f/9s6p2d1f)[9s7p6d3f/6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree-Fock limit for alpha [G. Maroulis, J. Chem. Phys. 94, 1182 (1991)]. The alpha and alpha(514.5 nm) surfaces were able to reproduce all the experimentally available information about the dipole polarizability of water, especially the Raman spectra of gaseous H2O, D2O, and HDO. Vibrational averages for the dipole polarizability of water molecule are also reported. (C) 2005 American Institute of Physics.