物理学报2016，Vol.65Issue(6)：86-94,9.DOI:10.7498/aps.65.063102
GeS分子基态和低激发态的势能曲线与光谱性质∗
Potential energy curves and sp ectroscopic prop erties of GeS molecules：in ground states and low-lying excited states
摘要
Abstract
The potential energy curves (PECs) for ground state (X1Σ+) and five low-lying electronic states (11Σ−, 11∆, A1Π, 15Σ+, 25Σ+) 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 25Σ+ 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 frequencyωe, anharmonic constant ωexe, and equilibrium dipole moments are obtained by fitting the PECs for the X1Σ+, 11Σ−, 11∆, A1Π and 15Σ+ states. While Re is 2.034 Å, De 5.728 eV, ωe 571.73 cm−1, ωexe 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 11Σ, 11∆, A1Πand 15Σ+ states, respectively; the values of Re are 2.313, 2.322, 2.188, 2.8790 Å for 11Σ, 11∆, A1Π and 15Σ+ states, respectively; the values of De are 2.524, 2.487, 1.694, 0.3036 eV for 11Σ−, 11∆, A1Π and 15Σ+ states, respectively; the values ofωe are 358.90, 353.08, 376.32, 134.96 cm−1 for 11Σ−, 11∆, A1Πand 15Σ+states, respectively;the values ofωexe are 1.2421, 1.2151, 1.6608, 1.9095 cm−1 for 11Σ, 11∆, A1Πand 15Σ+ states, respectively, and the values of equilibrium dipole moments are 1.3178, 1.4719, 1.5917,−1.9785 Debye for 11Σ−, 11∆, A1Πand 15Σ+states, respectively. By solving the radial Schrödinger equation of nuclear motion, the 30 vibration levels and 30 inertial rotation constants (J = 0) for X1Σ+, 11Σ−, 11∆, A1Π and 15Σ+ states are also obtained, and all of are in good agreement with the available experimental and other theoretical values.关键词
势能曲线/光谱常数/偶极矩/分子常数Key words
potential energy curve/spectroscopic constants/dipole moments/molecular constants引用本文复制引用
黄多辉,万明杰,王藩侯,杨俊升,曹启龙,王金花..GeS分子基态和低激发态的势能曲线与光谱性质∗[J].物理学报,2016,65(6):86-94,9.基金项目
四川省教育厅科研基金(批准号:13ZA0198)、宜宾市重点科技资助项目(批准号:2012SF034)和宜宾学院科研项目(批准号:2013QD10)资助的课题.* Project supported by the Scientific Research Fund of Sichuan Provincial Education Department, China (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) （批准号:13ZA0198）
