Department of Engineering Physics, Air Force Institute of Technology, 2950 Hobson Way, WPAFB, Ohio 45433-7765, USA.
J Chem Phys. 2012 Mar 28;136(12):124315. doi: 10.1063/1.3696377.
The X(2)Σ(1/2)(+), A(2)Π(1∕2), A(2)Π(3∕2), and B(2)Σ(1/2)(+) potential energy curves and associated dipole matrix elements are computed for M + Ng at the spin-orbit multi-reference configuration interaction level, where M = K, Rb, Cs and Ng = He, Ne, Ar. Dissociation energies and equilibrium positions for all minima are identified and corresponding vibrational energy levels are computed. Difference potentials are used together with the quasistatic approximation to estimate the position of satellite peaks of collisionally broadened D2 lines. The comparison of potential energy curves for different alkali atom and noble gas atom combinations is facilitated by using the same level of theory for all nine M + Ng pairs.
X(2)Σ(1/2)(+)、A(2)Π(1∕2)、A(2)Π(3∕2)和 B(2)Σ(1/2)(+)势能曲线和相关偶极矩阵元是在自旋轨道多参考组态相互作用水平下为 M + Ng(其中 M = K、Rb、Cs,Ng = He、Ne、Ar)计算的,所有势阱的离解能和平衡位置均已确定,并计算了相应的振动能级。使用差分势能和准静态近似来估计碰撞展宽 D2 线卫星峰的位置。通过对所有九个 M + Ng 对使用相同的理论水平,方便了不同碱金属原子和稀有气体原子组合的势能曲线的比较。