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

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

doi:10.1063/1.3664759

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

25 Citations (Scopus)

Abstract

A diabatic potential energy matrix for three electronic states of OH ₃ 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) + D ₂ → HOD + D reaction.

Original language	English
Article number	234307
Journal	Journal of Chemical Physics
Volume	135
Issue number	23
DOIs	https://doi.org/10.1063/1.3664759
Publication status	Published - 21 Dec 2011

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@article{b7cbf11dafa44c8f856d50ac668cdce1,

title = "An ab initio quasi-diabatic potential energy matrix for OH( 2Σ) + H 2 ",

abstract = "A diabatic potential energy matrix for three electronic states of OH 3 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) + D 2 → HOD + D reaction.",

author = "Collins, {Michael A.} and Oded Godsi and Shu Liu and Zhang, {Dong H.}",

year = "2011",

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AU - Collins, Michael A.

AU - Godsi, Oded

AU - Liu, Shu

AU - Zhang, Dong H.

PY - 2011/12/21

Y1 - 2011/12/21

N2 - A diabatic potential energy matrix for three electronic states of OH 3 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) + D 2 → HOD + D reaction.

AB - A diabatic potential energy matrix for three electronic states of OH 3 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) + D 2 → HOD + D reaction.

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U2 - 10.1063/1.3664759

DO - 10.1063/1.3664759

M3 - Article

SN - 0021-9606

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 23

M1 - 234307

ER -

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

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