Trajectory-surface-hopping study of Na(3p 2P)+H 2→Na(3s 2S)+H2(v′,j′,θ)

Normand C. Blais, Donald G. Truhlar

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Abstract

Trajectory-surface-hopping calculations involving the three lowest-energy 2A′ potential surfaces are reported for Na(3p 2P) collisions with H2(v=0, low j) at 0.9 kcal/mol relative translational energy. In addition to the total quenching cross section, we report distributions of final translational energy, final vibrational and rotational quantum numbers, internal energy, scattering angle, and collision time for the quenching collisions. We also report the opacity function, the correlation of scattering angle with impact parameter, and separate product translational spectra for the forward and backward scattered halves of the quenched ensemble. These results provide a detailed picture of the chemical dynamics of a typical quenching system proceeding through a quasibound intermediate configuration with large ionic character.

Original languageEnglish (US)
Pages (from-to)1334-1342
Number of pages9
JournalThe Journal of chemical physics
Volume79
Issue number3
DOIs
StatePublished - Jan 1 1983

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