Open AccessPotential energy surface and spectra prediction for the Mg-CO complex
Author(s) -
Y. L. Han,
Zhen Li,
Jianghong Wang,
Eryin Feng,
Huang Wu-ying
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.093101
Subject(s) - rotational–vibrational spectroscopy , potential energy surface , ab initio , atomic physics , potential energy , energy (signal processing) , excitation , spectral line , coupled cluster , cluster (spacecraft) , materials science , anisotropy , molecular physics , physics , excited state , molecule , quantum mechanics , computer science , programming language
The interaction potential energy of Mg-CO complex was calculated by employing ab initio method in the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD (T)] and large basis sets. The potential energy surface expressed by an analytical function was obtained for the first time as far as we know. A single global minimum occurs at Re= 8.98a0 and θe= 119.09° at an energy of -72.21 cm-1, and the potential energy surface has a weak anisotropy. Based on the potential, the rovibrational energy level structure of the Mg-CO complex was investigated. The microwave transition frequencies and spectroscopic parameters for the Mg-CO complex were theoretically predicted.