基于ab initio的BX(X=H,D)分子光谱性质理论研究

Theoretical study of BX(X=H,D)molecular spectral properties based on ab initio

基于相关一致aug-cc-pV6Z基组,采用高精度多参考组态相互作用(MRCI)的方法,计算了BX(X=H,D)分子两个最低解离极限B(^(2)P_(u))+X(^(2)S_(g))和B(^(4)P_(g))+X(^(2)S_(g))所对应的8个Λ-S态(X^(1)Σ+,a^(3)Π,A^(1)Π,1^(3)Σ+,b^(3)Σ-,2^(3)Π,1^(5)Σ-和1^(5)Π)的势能曲线。求解径向薛定谔方程并利用LEVEL8.0程序拟合出分子的Λ-S束缚态光谱常数。计算了A^(1)Π-X1Σ+的跃迁偶极矩、Franck-Condon因子和振动能级辐射寿命。根据计算结果,制定了电子跃迁系统的激光冷却方案,为进一步研究BX(X=H,D)分子光谱特性奠定了理论基础。

The potential energy curves of eight states(X^(1)Σ+,a^(3)Π,A^(1)Π,1^(3)Σ+,b^(3)Σ-,2^(3)Π,1^(5)Σ-and 1^(5)Π)corresponding to the two lowest dissociation limits B(^(2)P_(u))+X(^(2)S_(g))and B(^(4)P_(g))+X(^(2)S_(g))of BX(X=H,D)molecules are calculated based on the correlation consistent basis sets aug-cc-pV6Z using the high-precision multi-reference configuration interaction(MRCI)method.The radial Schrödinger equation is solved and the spectral constants of molecularΛ-S bound states are fitted using LEVEL8.0 program.Furthermore,the transition dipole moments,Franck-Condon factor and vibrational level radiation lifetimes of A^(1)Π-X^(1)Σ+are calculated.Finally,according to the calculation results,the laser cooling scheme of the electronic transition system is developed,which lays a theoretical foundation for further study of BX(X=H,D)molecular spectral characteristics.