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Molecular-dynamics study of rotational alignment of NO+ drifting in helium-velocity and angular momentum distribution functions

TitleMolecular-dynamics study of rotational alignment of NO+ drifting in helium-velocity and angular momentum distribution functions
Publication TypeJournal Article
Year of Publication1999
AuthorsBaranowski, R, Thachuk, M
JournalJournal of Chemical Physics
Volume111
Pagination10061-10068
Date PublishedDec
Type of ArticleArticle
ISBN Number0021-9606
KeywordsATOMIC GASES, HE, IONS, KINETIC-THEORY, MOBILITIES, NA+, TRANSPORT-COEFFICIENTS, TUBE EXPERIMENTS
Abstract

Collision-induced rotational alignment of NO+ ions drifting in a helium buffer gas is studied with molecular dynamics using the ab initio potential surface of S. K. Pogrebnya [Int. J. Mass Spectrom. Ion Proc. 149/150, 207 (1995)], obtained via a coupled-cluster singles-doubles approximation. We examine average translational and rotational temperatures, velocity and angular momentum distributions, and the dependence of these quantities on the applied electric field. The distributions show that angular momentum is preferentially aligned perpendicular to the electric field vector. We investigate the mechanism of this alignment through a multipolar moment expansion, and propose and demonstrate the accuracy of a bi-Maxwellian analytic form for describing the angular momentum distribution. (C) 1999 American Institute of Physics. [S0021-9606(99)00546-2].

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