Nonadiabatic effects in the H+ D2 reaction

Rui Feng Lu, Tian Shu Chu, Yan Zhang, Ke Li Han, António J C Varandas, John Zhang

Research output: Contribution to journalArticle

Abstract

The state-to-state dynamics of the H+ D2 reaction is studied by the reactant-product decoupling method using the double many-body expansion potential energy surface. Two approaches are compared: one uses only the lowest adiabatic sheet while the other employs both coupled diabatic sheets. Rotational distributions for the reaction H+ D2 (=0,j=0) →HD (′ =3, j′) +D are obtained at eight different collision energies between 1.49 and 1.85 eV; no significant difference are found between the two approaches. Initial state-selected total reaction probabilities and integral cross sections are also given for energies ranging from 0.25 up to 2.0 eV with extremely small differences being observed between the two sets of results, thus showing that the nonadiabatic effects in the title reaction are negligible at least for small energies below 2.0 eV.

Original languageEnglish (US)
Article number133108
JournalJournal of Chemical Physics
Volume125
Issue number13
DOIs
StatePublished - 2006

Fingerprint

Potential energy surfaces
decoupling
energy
potential energy
collisions
expansion
cross sections
products

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Lu, R. F., Chu, T. S., Zhang, Y., Han, K. L., Varandas, A. J. C., & Zhang, J. (2006). Nonadiabatic effects in the H+ D2 reaction. Journal of Chemical Physics, 125(13), [133108]. https://doi.org/10.1063/1.2202826

Nonadiabatic effects in the H+ D2 reaction. / Lu, Rui Feng; Chu, Tian Shu; Zhang, Yan; Han, Ke Li; Varandas, António J C; Zhang, John.

In: Journal of Chemical Physics, Vol. 125, No. 13, 133108, 2006.

Research output: Contribution to journalArticle

Lu, RF, Chu, TS, Zhang, Y, Han, KL, Varandas, AJC & Zhang, J 2006, 'Nonadiabatic effects in the H+ D2 reaction', Journal of Chemical Physics, vol. 125, no. 13, 133108. https://doi.org/10.1063/1.2202826
Lu, Rui Feng ; Chu, Tian Shu ; Zhang, Yan ; Han, Ke Li ; Varandas, António J C ; Zhang, John. / Nonadiabatic effects in the H+ D2 reaction. In: Journal of Chemical Physics. 2006 ; Vol. 125, No. 13.
@article{eb9e542f8e254244b16263bab33eedb8,
title = "Nonadiabatic effects in the H+ D2 reaction",
abstract = "The state-to-state dynamics of the H+ D2 reaction is studied by the reactant-product decoupling method using the double many-body expansion potential energy surface. Two approaches are compared: one uses only the lowest adiabatic sheet while the other employs both coupled diabatic sheets. Rotational distributions for the reaction H+ D2 (=0,j=0) →HD (′ =3, j′) +D are obtained at eight different collision energies between 1.49 and 1.85 eV; no significant difference are found between the two approaches. Initial state-selected total reaction probabilities and integral cross sections are also given for energies ranging from 0.25 up to 2.0 eV with extremely small differences being observed between the two sets of results, thus showing that the nonadiabatic effects in the title reaction are negligible at least for small energies below 2.0 eV.",
author = "Lu, {Rui Feng} and Chu, {Tian Shu} and Yan Zhang and Han, {Ke Li} and Varandas, {Ant{\'o}nio J C} and John Zhang",
year = "2006",
doi = "10.1063/1.2202826",
language = "English (US)",
volume = "125",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "13",

}

TY - JOUR

T1 - Nonadiabatic effects in the H+ D2 reaction

AU - Lu, Rui Feng

AU - Chu, Tian Shu

AU - Zhang, Yan

AU - Han, Ke Li

AU - Varandas, António J C

AU - Zhang, John

PY - 2006

Y1 - 2006

N2 - The state-to-state dynamics of the H+ D2 reaction is studied by the reactant-product decoupling method using the double many-body expansion potential energy surface. Two approaches are compared: one uses only the lowest adiabatic sheet while the other employs both coupled diabatic sheets. Rotational distributions for the reaction H+ D2 (=0,j=0) →HD (′ =3, j′) +D are obtained at eight different collision energies between 1.49 and 1.85 eV; no significant difference are found between the two approaches. Initial state-selected total reaction probabilities and integral cross sections are also given for energies ranging from 0.25 up to 2.0 eV with extremely small differences being observed between the two sets of results, thus showing that the nonadiabatic effects in the title reaction are negligible at least for small energies below 2.0 eV.

AB - The state-to-state dynamics of the H+ D2 reaction is studied by the reactant-product decoupling method using the double many-body expansion potential energy surface. Two approaches are compared: one uses only the lowest adiabatic sheet while the other employs both coupled diabatic sheets. Rotational distributions for the reaction H+ D2 (=0,j=0) →HD (′ =3, j′) +D are obtained at eight different collision energies between 1.49 and 1.85 eV; no significant difference are found between the two approaches. Initial state-selected total reaction probabilities and integral cross sections are also given for energies ranging from 0.25 up to 2.0 eV with extremely small differences being observed between the two sets of results, thus showing that the nonadiabatic effects in the title reaction are negligible at least for small energies below 2.0 eV.

UR - http://www.scopus.com/inward/record.url?scp=33749473651&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33749473651&partnerID=8YFLogxK

U2 - 10.1063/1.2202826

DO - 10.1063/1.2202826

M3 - Article

VL - 125

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

M1 - 133108

ER -