›› 2014, Vol. 23 ›› Issue (7): 73401-073401.doi: 10.1088/1674-1056/23/7/073401
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
廖建文a, 杨传路b
Liao Jian-Wen (廖建文)a, Yang Chuan-Lu (杨传路)b
摘要: The potential energy curves (PECs) of X2Σ+ and A2Π states of the CN molecule have been calculated with the multi-reference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrödinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.
中图分类号: (Interatomic potentials and forces)