期刊
CHEMICAL PHYSICS
卷 460, 期 -, 页码 2-13出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2015.07.027
关键词
Sodium trimer; Jahn-Teller; Hyperfine interaction; Ab initio; Internal axis method; Pseudorotational tunneling
资金
- Austrian Science Fund (FWF) [FWF-E-530 P19759, FWF-E-P22962]
- ERDF Program of the European Union
- Region of Styria
- NAWI Graz
- Austrian Science Fund (FWF) [P 22962] Funding Source: researchfish
- Austrian Science Fund (FWF) [P22962] Funding Source: Austrian Science Fund (FWF)
The predictive capabilities of current ab initio approaches are tested in a benchmark study on the well known case of the Na-3 ground state. This molecule is small enough to be treated with computationally demanding methods, but also shows an interesting interplay between Jahn-Teller-, spin-orbit-, rovibrational- and hyperfine-interactions. The necessary parameters for the effective Hamiltonian are derived from the potential energy surface of the 1(2)E' ground state and from spin density evaluations at selected geometries, without any fitting adjustments to experimental data. We compare our results to highly resolved microwave spectra, with the aim to improve previous assignment attempts, where some parameters had to be estimated from fits to measured spectra. (C) 2015 The Authors. Published by Elsevier B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据