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Collision dynamics of symmetric top molecules: A comparison of the rotationally inelastic scattering of CD3 and ND3 with He

Research output: Contribution to journalArticle

Original languageEnglish
Article number134308
Number of pages10
JournalJournal of Chemical Physics
Volume140
Issue number13
DOIs
DatePublished - 7 Apr 2014

Abstract

We compare rotationally inelastic scattering of deuterated methyl radicals (CD3) and ammonia (ND3) in collisions with helium using close-coupling quantum-mechanical scattering calculations performed with ab initio potential energy surfaces (PESs). The theoretical methods have been rigorously tested against angle-resolved experimental measurements obtained using crossed molecular beam apparatuses in combination with velocity map imaging [O. Tkac, A. G. Sage, S. J. Greaves, A. J. Orr-Ewing, P. J. Dagdigian, Q. Ma, and M. H. Alexander, Chem. Sci. 4, 4199 (2013); O. Tkac, A. K. Saha, J. Onvlee, C.-H. Yang, G. Sarma, C. K. Bishwakarma, S. Y. T. van de Meerakker, A. van der Avoird, D. H. Parker, and A. J. Orr-Ewing, Phys. Chem. Chem. Phys. 16, 477 (2014)]. Common features of the scattering dynamics of these two symmetric top molecules, one closed-shell and the other an open-shell radical, are identified and discussed. Two types of anisotropies in the PES influence the interaction of an atom with a nonlinear polyatomic molecule. The effects of these anisotropies can be clearly seen in the state-to-state integral cross sections out of the lowest CD3 rotational levels of each nuclear spin symmetry at a collision energy of 440 cm(-1). Similarities and differences in the differential cross sections for the ND3-He and CD3-He systems can be linked to the coupling terms derived from the PESs which govern particular initial to final rotational level transitions. (C) 2014 AIP Publishing LLC.

Additional information

Accepted 13/03/2014

    Research areas

  • DIFFERENTIAL CROSS-SECTIONS, NH3-HE COLLISIONS, ENERGY-TRANSFER, AR, EXCITATION, AMMONIA, ORTHO-NH3, INVERSION, PARA-NH3, RADICALS

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  • CD3 ND3-He JCP 2014

    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Chemical Physics, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/page/policy/articlesonrequest/index.html.

    Accepted author manuscript, 1 MB, PDF document

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