Ab initio study on the ground and low-lying excited states of GaH

作者：Yang XZ; Lin MR^*; Zou WL; Zhang BZ

来源：Chemical Physics Letters, 2003, 372(3-4): 355-361.

DOI：10.1016/S0009-2614(03)00434-2

A multireference configuration interaction (MRCI) study has been carried out on GaH. Potential energy curves and spectroscopic constants of the X(1)Sigma(0+)(+), a(3)Pi(0-,0+,1,2), A(1)Pi(1) and a Rydberg state of (1)Sigma(+)(Pi) are obtained. The observed open-structure absorption bands of GaH in the region 41 650-46 300 cm(-1) can be ascribed to the transitions from this Rydberg state at about 45 000 cm(-1) to the ground state. Breit-Pauli operator is used for spin-orbit coupling effect calculations. Four Omega components of the bound a(3)Pi(0)-(,0+,1,2) state are calculated for the first time. The transition properties of the excited states, including the transition dipole moments, the radiative lifetimes and the Franck-Condon factors, are predicted.

• 出版日期2003-4-29
• 单位南开大学