An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states ...An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11564019,11574114,11147158,91221301 and 11264020the Natural Science Foundation of Jilin Province under Grant No 20150101003JC
文摘An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.
