MRCI study on the ground and low-lying excited states of lutetium dimer

作者：Zhang Xiao Yan; Yang Chuan Lu^*; Gao Feng; Ren Ting Q

来源：Journal of Molecular Structure (Theochem), 2007, 816(1-3): 97-102.

DOI：10.1016/j.theochem.2007.04.004

• Ab initio
• potential energy curve
• analytical potential energy function
• ground state
• spectroscopic parameters
• vibrational levels

The multi-reference configuration interaction (MRCI) method and effective-core-potential (ECP) basis set have been used to calculate the equilibrium geometries, dissociation energies and potential energy curves (PECs) of nine states of Lu-2 dimer. The analytical potential energy functions (APEFs) of these states have been fitted using Murrell-Sorbie (MS) function and least square fitting method. Based on this, the spectroscopic parameters of each state are calculated and are compared with the theoretical and the experimental values available at present. The ground state of this dimer is determined by considering both the total energy and the spectroscopic parameters. The vibrational levels for each state of Lu-2 are determined by solving Schrodinger equation of nuclear motion.

• 出版日期2007-8-20
• 单位鲁东大学