The intermolecular potential of He–OCS
The intermolecular potential of He–OCS
复制标题
He-OCS的分子间势
DOI：
10.1063/1.478013
复制
发表时间：
1999
影响因子：
4.4
通讯作者：
W. Klemperer
中科院分区：
文献类型：
--
作者：
K. Higgins;W. Klemperer
捕获在液氦液滴内部或与液氦液滴表面结合的分子的动力学是一项最令人兴奋的新进展。为了帮助理解液氦中OCS的光谱，我们报道了用从头计算和高分辨率微波光谱研究了He和OCS之间的分子间势。发现势有三个极小值，对应于OCS分子两端的全局极小值和次极小值的T型构型。计算得到的三个最低束缚态松散地分布在每个极小值中，基态为T形。在1.5-45.0 GHz的频率范围内观察到了10个基态的转动跃迁。理论与实验对比表明，两者吻合较好。如果将计算的He-OCS分子间势均匀地加深10%，并将He-OCS的分离度减少0.05A，则一致性大大提高。
The dynamics of molecules trapped inside or bound to the surface of liquid helium droplets is a most exciting new development. As an aid toward the understanding of the spectrum of OCS in liquid helium, we report the intermolecular potential between He and OCS studied by ab initio calculations and high-resolution microwave spectroscopy. The potential is found to have three minima, corresponding to a T-shaped configuration for the global minimum and secondary minima at either end of the OCS molecule. The three lowest calculated bound states are loosely localized in each of the minima, with the ground state being T-shaped. Ten rotational transitions of the ground state are observed in the frequency region 1.5–45.0 GHz. Comparison of theory with experiment shows good agreement. The agreement improves substantially if the calculated He–OCS intermolecular potential is made uniformly 10% deeper and the He–OCS separation is reduced by 0.05 A.