关键词: 光谱学, 辐射寿命, 多参考组态相互作用方法, 自旋-轨道耦合, 振-转温度

Abstract: Potential energy curves of six electronic states (X1Σ+，a3Σ+，A1Σ+，b3Π，B1Π，c3Σ+) corresponding to the first dissociation limit Be+(2S) + X(2S) and the second dissociation limit Be+(2P) + X(2S) of BeX+ (X = H, D, T) are calculated using the internally contracted multiconfiguration-reference configuration interaction approach based on the consistent cc-pVQZ basis set. Based on the calculated potential energy curves, one-dimensional radial Schrödinger equations are solved by LEVEL program. Consequently, the ro-vibrational constants, Franck-Condon factors and radiative lifetimes of the corresponding electronic states are obtained. The spin-orbital coupling constants of b3Π and c3Σ+ states are respectively evaluated on the basis of the calculation of Breit-Pauli operator. The distributions of Boltzmann population of the A1Σ+ of BeH+ are derived at vibrational temperatures of 2500, 5000, 7500, 10000 K. Moreover, the spectra of Δυ = -2 and Δυ = -3 bands in A1Σ+ - X1Σ+ system at the rotational temperatures of 500, 1000, 1500, 2000 K are simulated respectively when the vibrational temperature is 10000 K.

Key words: spectroscopy, radiative lifetimes, multiconfiguration-reference configuration interaction approach, spin-orbital coupling, ro-vibrational temperature