关键词: 势能曲线/
光谱常数/
偶极矩/
分子常数
English Abstract
Potential energy curves and spectroscopic properties of GeS molecules: in ground states and low-lying excited states
Huang Duo-Hui,Wan Ming-Jie,
Wang Fan-Hou,
Yang Jun-Sheng,
Cao Qi-Long,
Wang Jin-Hua
1.Yibin University Key Laboratory of Computational Physics, Yibin University, Yibin 644000, China
Fund Project:Project Supported by the Scientific Research Fund of Sichuan Provincial Education Department (Grant No. 13ZA0198), the Major Project of Yibin City of China (Grant No. 2012SF034), and the Scientific Research Key Project of Yibin University, China (Grant No. 2013QD10).Received Date:08 September 2015
Accepted Date:07 January 2016
Published Online:05 March 2016
Abstract:The potential energy curves (PECs) for ground state (X1+) and five low-lying electronic states (11-, 11, A1, 15+, 25+) of the GeS molecule have been studied by multi-reference configuration interaction (MRCI) plus Davidson correction (+Q) with all-electron basis set aug-cc-pv5Z. Results show that the 25+ state is an unstable repulsive state, and the others are bound states, and the six electronic states are dissociated along the same channel, Ge(3P)+S(3P). The adiabatic transition energy Te equilibrium bond length Re, dissociation energy De, harmonic frequency e, anharmonic constant exe, and equilibrium dipole moments are obtained by fitting the PECs for the X1+, 11-, 11, A1 and 15+ states. While Re is 2.034 , De 5.728 eV, e 571.73 cm-1, exe 1.6816 cm-1, the equilibrium dipole moment is 1.9593 Debye for the ground state. The values of Te are 25904.81, 26209.22, 32601.19, 43770.26 cm-1 for 11, 11, A1 and 15+ states, respectively; the values of Re are 2.313, 2.322, 2.188, 2.8790 for 11, 11, A1 and 15+ states, respectively; the values of De are 2.524, 2.487, 1.694, 0.3036 eV for 11-, 11, A1 and 15+ states, respectively; the values of e are 358.90, 353.08, 376.32, 134.96 cm-1 for 11-, 11, A1 and 15+ states, respectively; the values of exe are 1.2421, 1.2151, 1.6608, 1.9095 cm-1 for 11, 11, A1 and 15+ states, respectively, and the values of equilibrium dipole moments are 1.3178, 1.4719, 1.5917, -1.9785 Debye for 11-, 11, A1 and 15+ states, respectively. By solving the radial Schrdinger equation of nuclear motion, the 30 vibration levels and 30 inertial rotation constants (J=0) for X1+, 11-, 11, A1 and 15+ states are also obtained, and all of are in good agreement with the available experimental and other theoretical values.
Keywords: potential energy curve/
spectroscopic constants/
dipole moments/
molecular constants
