A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Photodissociation dynamics of a model diatomic molecule adsorbed on an MgO (001) surface is studied using Hamiltonians having two actively treated mathematical dimensions. Dissociation/desorption at three orientations, i.e., θ = 0°, 90°, and 180° (where θ is the angle between the molecular axis and the surface normal), is investigated. The dynamics is represented by quantum wave packets which provide detailed information about the time evolution of the system. Trapping of one or two dissociated atoms is observed and the trapped vibrational state distributions are calculated. When the light atom is between the surface and the heavy one, oscillation of this atom between the two heavy partners can cause energy transfer to the outer atom. This results in a broadened and upward shifted translational energy distribution of the desorbed heavy atom, compared to the gas phase result.

Original languageEnglish
Pages (from-to)379-387
Number of pages9
JournalJournal of Chemical Physics
Volume94
Issue number1
Publication statusPublished - 1991

Fingerprint

Photodissociation
Wave packets
diatomic molecules
photodissociation
wave packets
Atoms
Molecules
atoms
Hamiltonians
vibrational states
Energy transfer
Desorption
energy distribution
Gases
desorption
energy transfer
trapping
dissociation
vapor phases
oscillations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces. / Guo, Hua; Schatz, George C.

In: Journal of Chemical Physics, Vol. 94, No. 1, 1991, p. 379-387.

Research output: Contribution to journalArticle

@article{84600cb0eb804344bc7629cfc8cb945d,
title = "A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces",
abstract = "Photodissociation dynamics of a model diatomic molecule adsorbed on an MgO (001) surface is studied using Hamiltonians having two actively treated mathematical dimensions. Dissociation/desorption at three orientations, i.e., θ = 0°, 90°, and 180° (where θ is the angle between the molecular axis and the surface normal), is investigated. The dynamics is represented by quantum wave packets which provide detailed information about the time evolution of the system. Trapping of one or two dissociated atoms is observed and the trapped vibrational state distributions are calculated. When the light atom is between the surface and the heavy one, oscillation of this atom between the two heavy partners can cause energy transfer to the outer atom. This results in a broadened and upward shifted translational energy distribution of the desorbed heavy atom, compared to the gas phase result.",
author = "Hua Guo and Schatz, {George C}",
year = "1991",
language = "English",
volume = "94",
pages = "379--387",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

TY - JOUR

T1 - A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces

AU - Guo, Hua

AU - Schatz, George C

PY - 1991

Y1 - 1991

N2 - Photodissociation dynamics of a model diatomic molecule adsorbed on an MgO (001) surface is studied using Hamiltonians having two actively treated mathematical dimensions. Dissociation/desorption at three orientations, i.e., θ = 0°, 90°, and 180° (where θ is the angle between the molecular axis and the surface normal), is investigated. The dynamics is represented by quantum wave packets which provide detailed information about the time evolution of the system. Trapping of one or two dissociated atoms is observed and the trapped vibrational state distributions are calculated. When the light atom is between the surface and the heavy one, oscillation of this atom between the two heavy partners can cause energy transfer to the outer atom. This results in a broadened and upward shifted translational energy distribution of the desorbed heavy atom, compared to the gas phase result.

AB - Photodissociation dynamics of a model diatomic molecule adsorbed on an MgO (001) surface is studied using Hamiltonians having two actively treated mathematical dimensions. Dissociation/desorption at three orientations, i.e., θ = 0°, 90°, and 180° (where θ is the angle between the molecular axis and the surface normal), is investigated. The dynamics is represented by quantum wave packets which provide detailed information about the time evolution of the system. Trapping of one or two dissociated atoms is observed and the trapped vibrational state distributions are calculated. When the light atom is between the surface and the heavy one, oscillation of this atom between the two heavy partners can cause energy transfer to the outer atom. This results in a broadened and upward shifted translational energy distribution of the desorbed heavy atom, compared to the gas phase result.

UR - http://www.scopus.com/inward/record.url?scp=0011039065&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011039065&partnerID=8YFLogxK

M3 - Article

VL - 94

SP - 379

EP - 387

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -