Interaction potentials, spectroscopy and transport properties of RG plus -He (RG=Ar-Rn)

被引:12
|
作者
Viehland, Larry A. [2 ]
Gray, Benjamin R. [1 ]
Wright, Timothy G. [1 ]
机构
[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
[2] Chatham Univ, Dept Sci, Pittsburgh, PA 15232 USA
基金
美国国家科学基金会;
关键词
spectroscopy; molecular beam; ab initio; potential energy surfaces; photoelectron spectroscopy; ION MOBILITY MEASUREMENTS; CONFIGURATION-INTERACTION CALCULATIONS; HELIUM GAS; ENERGY CURVES; AB-INITIO; MICROWAVE SPECTROSCOPY; ELECTRONIC STATES; GASEOUS-IONS; ATOMIC IONS; AR+;
D O I
10.1080/00268970903183433
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
High-level ab initio potential energy curves are calculated for the RG+-He complexes (RG=Ar-Rn). RCCSD(T) calculations are employed with large basis sets, and taking account of spin-orbit coupling. The calculated spectroscopic parameters are compared with experimentally determined values, with other high-level ab initio results, and with results from potentials that were obtained by fitting to experimental data. The gas-phase mobilities of RG+ ions in He are calculated from our potentials and compared, graphically and statistically, with the experimental mobilities as a function of E/n0 at several temperatures. We conclude that more precise experimental data are required in order to discriminate between potentials with more certainty. In addition, we discuss previously reported, unexpectedly large drops in experimental mobility values for RG+ in He at 4.35 K as E/n0 0.
引用
收藏
页码:2127 / 2139
页数:13
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