Potential energy surface and spectra prediction for the Mg-CO complex | Zendy

Yulong Han | Zendy; Zhen Li | Zendy; Wang Jiang-Hong | Zendy; Eryin Feng | Zendy; Huang Wu-ying | Zendy

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Potential energy surface and spectra prediction for the Mg-CO complex

Author(s) -

Yulong Han,

Zhen Li,

Wang Jiang-Hong,

Eryin Feng,

Huang Wu-ying

Publication year - 2013

Publication title -

acta physica sinica

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.

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