LiC分子基态及其低电子激发态的多参考组态相互作用方法研究  

Multi-reference configuration interaction of the ground and low-lying excited states of LiC

作　　者：陈恒杰[1] 程新路[2] 唐海燕[1] 王全武[1] 苏欣纺[2] 

机构地区：[1]重庆科技学院数理系,重庆401331 [2]四川大学原子与分子物理所,成都610065

出　　处：《物理学报》2010年第7期4556-4563,共8页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10676025)资助的课题~~

摘　　要：采用包含Davidson修正的多参考组态相互作用(MRCI+Q)方法结合6-311++G(3df,3pd)基组计算了LiC分子基态(X4Σ-)以及五个低电子激发态(a2Π,b2Δ,c2Σ-,d2Σ+,A4Π)的势能曲线.将得到的势能曲线拟合到Murrell-Sorbie解析势能函数形式,确定了对应态的平衡结构Re、谐振频率ωe和离解能De等光谱数据,计算值与仅有的几个其他结果进行了比较.通过求解核运动的薛定谔方程首次报道了LiC分子几个低电子态在J=0下的振动能级、转动惯量和六个离心畸变常数(Dν,Hν,Lν,Mν,Nν和Oν).The potential energy curves（PECs） for the ground electronic state X4Σ-and five low-lying excited electronic states（a2Π,b2Δ,c2Σ-,d2Σ ＋,A4Π） of LiC have been calculated using the multiconfiguration reference configuration interaction method including Davidson correction（MRCI ＋ Q）.And PECs were fitted to analytical Murrell-Sorbie potential function to deduce the spectroscopic parameters of equilibrium bond length Re,rotation coupling constant ωe,anharmonic constant ωeχe,equilibrium rotation constant Be and vibration-rotation coupling constant αe.Those values were also compared with the other results currently available.By solving the radial Schrdinger equation of nuclear motion,the vibration levels,inertial rotation constant and six centrifugal distortion constants（Dν,Hν,Lν,Mν,Nν,and Oν） are reported for the first time.

关 键 词：LiC 光谱常数 解析势能函数 振动能级 

分 类 号：O561.1[理学—原子与分子物理]