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

Lookup NU author(s): Professor Alan Dickinson

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Abstract

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.

Publication metadata

Author(s): Maclagan RGAR, Viehland LA, Dickinson AS

Publication type: Article

Publication status: Published

Journal: Journal of Physics B: Atomic, Molecular and Optical Physics

Year: 1999

Volume: 32

Issue: 20

Pages: 4947-4955

Print publication date: 28/10/1999

ISSN (print): 0953-4075

ISSN (electronic): 1361-6455

Publisher: Institute of Physics Publishing Ltd.

URL: http://dx.doi.org/10.1088/0953-4075/32/20/311

DOI: 10.1088/0953-4075/32/20/311

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