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

作者：Chen Heng Jie^*; Cheng Xin Lu; Tang Hai Yan; Wang Quan Wu; Su Xin Fang

来源：Acta Physica Sinica, 2010, 59(7): 4556-4563.

• LiC
• spectroscopic constants
• analytical potential energy function
• vibrational level

The potential energy curves (PECs) for the ground electronic state X(4)Sigma(-) and five low-lying excited electronic states a(2)Pi, b(2)Delta, c(2)Sigma(-) d(2)Sigma(+), A(4)Pi) 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 R(e), rotation coupling constant omega(e), anharmonic constant to omega(e)chi(e), equilibrium rotation constant B(e) and vibration-rotation coupling constant alpha(e). Those values were also compared with the other results currently available. By solving the radial Schrodinger equation of nuclear motion, the vibration levels, inertial rotation constant and six centrifugal distortion constants (D(v), H(v), L(v), M(v), N(v), and O(v)) are reported for the first time.

• 出版日期2010-7
• 单位重庆大学