Coefficients Ei of the effective spin Hamiltonian (4) (in MHz), a[b] = a ×

Table 1. Coefficients Ei of the effective spin Hamiltonian (4) (in MHz), a[b] = a × 10b. Abstract We present systematic calculations of the leading order relativistic corrections for a wide range of rotational and vibrational states of the HT+ molecular ion. Finite size effects are also taken into account. These are the first complete ab initio calculations, which may be used for precision spectroscopy of the ro-vibrational spectrum in HT+.

表1 有效自旋哈密顿量（式4）的系数$E_i$（单位：MHz），其中$a[b] = a imes 10^b$。摘 要：我们针对HT+分子离子的各类转动与振动态开展了领头阶相对论修正的系统性计算，同时也纳入了有限尺寸效应的考量。这是首个完整的从头算（ab initio）计算成果，可应用于HT+分子离子振转光谱的精密光谱学研究。