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An ab initio quasi-diabatic potential energy matrix for OH(²Σ) + H₂

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Date

2011-12-19

Authors

Collins, Michael A.
Godsi, Oded
Liu, Shu
Zhang, Dong H.

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

A diabatic potential energy matrix for three electronic states of OH₃ has been constructed by interpolation of multi-reference configuration interaction electronic structure data. The reactive, exchange and non-reactive quenching dynamics are investigated using surface hopping classical trajectories. Classical trajectory simulations show good agreement with cross molecular beam data for the OH(²Σ) + D₂ → HOD + D reaction.

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Keywords

Keywords: Ab initio; Classical trajectories; Diabatic potentials; Energy matrix; Molecular-beam data; Multireference configuration; Surface hopping; Electronic states; Electronic structure; Potential energy

Citation

URI

http://hdl.handle.net/1885/16922

Collections

ANU Research Publications

Source

The Journal of Chemical Physics

Type

Journal article

Book Title

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DOI

10.1063/1.3664759

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