线性三原子分子中的振转相互作用：曲线振动坐标下的理论研究
Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates
摘要：
在曲线振动坐标系中，用变分方法求解了振转问题，并用于研究线性三原子分子（HCN，OCS，HCP）的核运动.研究了振转能级与转动量子数和l-加倍的关系。两个近似的振转哈密顿量已被审查，这取决于截断的势能算子的水平。事实证明，截断后的第五阶的潜力是足以产生高精度的振动能。用曲线振动坐标来表述这个问题的一个有趣的特点是对振转能级l加倍的解释，在这幅图中，振转能级l加倍被解释为相互垂直平面中平均转动常数不相等的结果，而不是振转运动之间科里奥利型相互作用的影响。目前的理论结果进行了比较与现有的实验数据从高分辨率光谱，以及与其他从头计算。
英文摘要：
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the rovibrational energy levels on the rotational quantum numbers and the l-doubling has been studied. Two approximations to the rovibrational Hamiltonian have been examined, depending on the level of truncation of the potential energy operator. It turns out that truncation after the fifth order in the potential is sufficient to produce vibrational energies of high accuracy. An interesting feature of the present formulation of the problem in terms of the curvilinear vibrational coordinates is the explanation for the l-doubling of the rovibrational levels, which in this picture is interpreted as the result of the inequivalency of the average rotational constants in mutually perpendicular planes, rather than as the effect of the Coriolis-type interactions between the vibrational and rotational motions. The present theoretical results are compared with the available experimental data from high-resolution spectroscopy, as well as with other ab initio calculations.
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