Ab initio calculation of the gas phase ion mobility of CO+ ions in He

被引：12
|
作者：
Maclagan, RGAR [1 ]
Viehland, LA
Dickinson, AS
机构：
[1] Univ Canterbury, Dept Chem, Christchurch 1, New Zealand
[2] St Louis Univ, Dept Chem, St Louis, MO 63103 USA
[3] Univ Newcastle Upon Tyne, Dept Phys, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England
来源：
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1999年 / 32卷 / 20期
关键词：
D O I：
10.1088/0953-4075/32/20/311
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
The HeCO+ potential energy surface was calculated at the MP4SDTQ/6-311++G(3df, 3pd) level of theory. Classical trajectory calculations were then made of the transport cross sections for CO+ ions in He gas. These cross sections were used in a kinetic theory determination of the mobility and diffusion coefficients parallel and perpendicular to an external electric field. Comparison of the calculated mobilities with experimental data showed that theory and experiment agree within their mutual uncertainties.
引用
收藏
页码：4947 / 4955
页数：9
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