HeH $^+$ 66个低激发态的从头计算：绝热和非绝热表示
Ab initio calculation of the 66 low lying electronic states of HeH$^+$: adiabatic and diabatic representations
摘要：
我们提出了从头计算的HeH $^+$分子的研究。利用量子化学软件包MOLPRO和一个大的自适应基组，用CASSCF和CI方法计算了离子前20个$^1 Σ^+$、19个$^3Σ^+$、12个$^1Π$、9个$^3Π$、4个$^1Δ$和2个$^3Δ$电子态的绝热势能曲线.并将计算结果与前人工作进行了比较。计算了径向和转动非绝热耦合矩阵元以及偶极矩。势能曲线和状态之间的各种耦合的渐近行为也进行了研究。使用径向耦合，非绝热表示的定义，我们提出了一个例子，我们的非绝热过程的$^1Σ^+$状态。
英文摘要：
We present an ab initio study of the HeH$^+$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 $^1 Σ^+$, 19 $^3Σ^+$, 12 $^1Π$, 9 $^3Π$, 4 $^1Δ$ and 2 $^3Δ$ electronic states of the ion in CASSCF and CI approaches. The results are compared with previous works. The radial and rotational non-adiabatic coupling matrix elements as well as the dipole moments are also calculated. The asymptotic behaviour of the potential energy curves and of the various couplings between the states is also studied. Using the radial couplings, the diabatic representation is defined and we present an example of our diabatization procedure on the $^1Σ^+$ states.
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