AgSH的光谱常数与非谐力场：一项从头算研究
The spectroscopic constants and anharmonic force field of AgSH: An ab initio study.
作者信息
Zhao Yanliang, Wang Meishan, Yang Chuanlu, Ma Xiaoguang, Zhu Ziliang
机构信息
School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jul 5;164:89-92. doi: 10.1016/j.saa.2016.03.033. Epub 2016 Mar 22.
The equilibrium structure, spectroscopy constants, and anharmonic force field of silver hydrosulfide (AgSH) have been calculated at B3P86, B3PW91 and MP2 methods employing two basis sets, TZP and QZP, respectively. The calculated geometries, ground state rotational constants, harmonic vibrational wave numbers, and quartic and sextic centrifugal distortion constants are compared with the available experimental and theoretical data. The equilibrium rotational constants, fundamental frequencies, anharmonic constants, and vibration-rotation interaction constants, Coriolis coupling constants, cubic and quartic force constants are predicted. The calculated results show that the MP2/TZP results are in good agreement with experiment observation and are also an advisable choice to study the anharmonic force field of AgSH.
分别采用B3P86、B3PW91和MP2方法，使用TZ和QZ两种基组计算了氢硫化银（AgSH）的平衡结构、光谱常数和非谐力场。将计算得到的几何结构、基态转动常数、简谐振动波数以及四次和六次离心畸变常数与现有的实验和理论数据进行了比较。预测了平衡转动常数、基频、非谐常数以及振动-转动相互作用常数、科里奥利耦合常数、三次和四次力常数。计算结果表明，MP2/TZ结果与实验观测结果吻合良好，也是研究AgSH非谐力场的一个明智选择。
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