Open AccessAnalytical potential energy function for the electronic states X2Σ+，A2Π and B2Σ+ of MgH molecule
Author(s) -
Bing Lu,
Xun Zhou,
Linghu Rong-Feng,
Xiangdong Yang,
Zhu Zheng-He
Publication year - 2008
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.57.816
Subject(s) - excited state , atomic physics , potential energy , basis set , degenerate energy levels , function (biology) , ground state , physics , molecule , excited electronic state , basis (linear algebra) , state (computer science) , quantum mechanics , computer science , mathematics , algorithm , evolutionary biology , biology , geometry
The equilibrium geometries of three electronic states X2Σ+A2Π and B2Σ+ of MgH molecule have been calculated using the SAC-CI and QCISD (T) methods with the basis sets cc-pVQZaug-cc-pVTZ6-311++G and 6-311++G(3df2pd). Comparing the above mentioned four basis setsthe conclusion is obtained that the basis set 6-311++G (3df2pd) is the most suitable for the energy calculation of MgH molecule. The whole potential curves for three electronic states are further scanned using QCISD (T)/6-311++G (3df2pd) method for the ground state and SAC-CI/6-311++G (3df2pd) method for the excited states. The potential energy functions and relevant spectrum constants ωeωexeBeαe of these states are obtained by fitting to the Murrell-Sorbie function and the modified Murrell-Sorbie+C6 functionrespectively. The results showed that the spectral constants derived from the modified Murrell-Sorbie+C6 function are in very good agreement with the experimental dataand the modified Murrell-Sorbie+C6 function can correctly describe the potential energy function of the ground state and the first degenerate state of MgH molecule.