title: The spectroscopic constants and anharmonic force field of AgSH: An ab initio study.
abstract: 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.
authors.affiliation: School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
authors.forename: Yanliang
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China. Electronic address: mswang1971@163.com.
authors.forename: Meishan
authors.initials: M
authors.lastname: Wang
authors.affiliation: School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
authors.forename: Chuanlu
authors.initials: C
authors.lastname: Yang
authors.affiliation: School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
authors.forename: Xiaoguang
authors.initials: X
authors.lastname: Ma
authors.affiliation: Department of Mathematics and Physics, Weifang University of Science and Technology, Shouguang 262700, China.
authors.forename: Ziliang
authors.initials: Z
authors.lastname: Zhu
keywords: Ab initio study; Anharmonic force field; Equilibrium structure; Spectroscopic constant