SF分子基态及低激发态势能函数与光谱常数的研究  

Spectroscopic properties and molecular constants of the ground and excited states of SF molecule

作　　者：朱遵略[1] 郎建华[1] 乔浩[1] 

机构地区：[1]河南师范大学物理与电子工程学院,新乡453007

出　　处：《物理学报》2013年第16期96-101,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11274097;61275132);河南省基础与前沿技术研究项目(批准号:092300410038)资助的课题~~

摘　　要：采用含Davidson修正的内收缩多参考组态相互作用的方法和考虑相对论修正,在价态范围内的最大相关一致基aug-cc-pV6Z的条件下,对SF分子的基态2Π及几个低激发态4Σ-,2Σ-,2△进行了势能扫描计算.对SF分子的势能曲线进行拟合,得到了该分子的光谱常数Re,ωe,ωeχe,D0,De,Be和αe,通过比较发现它们与已有的实验结果较为一致.利用SF分子的势能曲线,通过求解双原子分子核运动的径向Schrdinger方程得到J=0时SF分子所计算各电子态的多个振动态.对于每一振动态,分别计算了振动能级、惯性转动常数和离心畸变常数.The potential energy curves （PEC） for the ground state （X2П） and three excited states （4∑-,2∑-,2△） of SF molecule are computed using the multireference configuration interaction method and the basis sets aug-cc-pV6Z where the Davidson correction is considered as an approximation to full CI. The separation parameters （Re, we, weZe, Do, De, Be and ae） are evaluated using the PEC of SE The spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of SF, some vibrational states of SF are predicted when J =0 by numerically solving the radical Schr6dinger equation of nuclear motion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.

关 键 词：SF 势能曲线 光谱常数 分子常数 

分 类 号：O561.1[理学—原子与分子物理]