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

Authors
Maclagan, RGAR Viehland, LA Dickinson, AS
Citation
Rgar. Maclagan et al., Ab initio calculation of the gas phase ion mobility of CO+ ions in He, J PHYS B, 32(20), 1999, pp. 4947-4955
Citations number
22
Categorie Soggetti
Physics
Journal title
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
ISSN journal
09534075 → ACNP
Volume
32
Issue
20
Year of publication
1999
Pages
4947 - 4955
Database
ISI
SICI code
0953-4075(19991028)32:20<4947:AICOTG>2.0.ZU;2-M
Abstract
The HeCO+ potential energy surface was calculated at the MP4SDTQ/6-311++G(3 df, 3pd) level of theory. Classical trajectory calculations were then made of the transport cross sections for CO+ ions in He gas. These cross section s were used in a kinetic theory determination of the mobility and diffusion coefficients parallel and perpendicular to an external electric field. Com parison of the calculated mobilities with experimental data showed that the ory and experiment agree within their mutual uncertainties.