GaH(X^1∑^+)自由基的光谱常数与分子常数研究  

Investigations on spectroscopic parameters and molecular constants of GaH(X^1∑^+) radical

作　　者：刘慧[1] 邢伟[1] 施德恒[1] 孙金锋[2] 

机构地区：[1]信阳师范学院物理电子工程学院,信阳464000 [2]洛阳师范学院物理系,洛阳471022

出　　处：《原子与分子物理学报》2010年第6期1045-1052,共8页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10874064);河南省高校科技创新人才支持计划(2008HASTIT 008);河南省教育厅自然科学研究计划(2010B140013)

摘　　要：采用内收缩多参考组态相互作用(MRCI)方法和系列相关一致基aug-cc-pVnZ对GaH(X^1∑^+)自由基的光谱性质进行了研究.通过与实验结果的比较,发现在aug-cc-pV5Z基组、且考虑相对论修正时得到的D_e,R_e和ω_e与实验结果较为一致.在这一基组下对GaH(X^1∑^+)自由基的势能曲线进行了计算、并将计算结果拟合成了Murrell-Sorbie函数,由此得到的光谱常数(ω_ex_e,α_e和B_e)也与实验结果较为相符.以得到的解析势能函数为基础,通过求解双原子分子核运动的径向Schr(o|¨)dinger方程,找到了J=0时该自由基存在的全部27个振动态.针对每一振动态,还计算了它的振动能级、经典转折点、转动惯量和离心畸变常数,文中的大部分分子常数均属首次报导.The potential energy curve （PEC） of the GaH（X^1∑^＋） radical has been investigated by the internally contracted multireference configuration interaction （MRCI） theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, which takes into considerations the corrections of the scalar relativistic effects. The present De, Re,ωe. results are of 2. 9638 eV, 0. 1647 nm and 1616.26 cm^-1 , respectively, which are in excellent agreement with the available experiments. The adiabatic PEC is calculated over the internuclear separation range from 0.06 to 2.05 nm and is fitted to the Murrell-Sorbie function. The derived spectroscopic constants （ωexe, ae and Be） are of 28. 2002, 0. 2214 and 6. 2573 cm^-1, respectively, which compare well with the available experiments. With the PEC obtained at the MRCI/aug-cc-pVSZ level of theory, a total of 27 vibrational states has been predicted when J = 0 for the first time by numerically solving the radical Schr0dinger equation of nuclear motion. For each vibrational state, the vibrational level, classical turning points, inertial rotation and centrifugal distortion constants are completely reported for the first time.

关 键 词：势能曲线 光谱常数 离解能 振动能级 

分 类 号：O561.1[理学—原子与分子物理]