First-principles rovibrational analysis of the H3+-molecule.
First-principles rovibrational analysis of the H3+-molecule.
复制标题
H3 分子的第一原理振动分析。
DOI：
10.1016/s1386-1425(01)00665-5
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
R. Jaquet
中科院分区：
文献类型：
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作者：
R. Jaquet
给出了用不同的泛函形式拟合H3+的高精度势能点和对角绝热耦合的方法。最近导出的分析潜力的基础上69点已被扩展到给出一个高度可靠的形式的拓扑结构的表面远远超出了障碍的线性。振转频率已被导出，并与实验进行比较。详细介绍了实验观测到的1.25 μm附近的振转跃迁。计算出的过渡频率再现实验过渡内的十分之一到百分之几的波数，如果考虑到非绝热效应的模拟。
The fitting of highly accurate potential energy points and of the diagonal adiabatic coupling for H3+using different functional forms is presented. A recently derived analytical potential based on 69 points has been extended to give a highly reliable form of the topology of the surface far beyond the barrier to linearity. Rovibrational frequencies have been derived and are compared with experiment. Detailed information about the experimentally observed rovibrational transitions near 1.25 μm will be given. The computed transition frequencies reproduce experimental transitions within a tenth up to a few hundredths of a wavenumber, if a simulation of non-adiabatic effects is taken into account.