A DVR based time-dependent wave packet treatment for reactive scattering

Omar Sharafeddin, John Zhang

Research output: Contribution to journalArticle

Abstract

A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

Original languageEnglish (US)
Pages (from-to)190-196
Number of pages7
JournalChemical Physics Letters
Volume204
Issue number1-2
DOIs
StatePublished - Mar 12 1993

Fingerprint

Wave packets
wave packets
Scattering
scattering
contraction
metal surfaces
Metals
Adsorption
adsorption
expansion
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

A DVR based time-dependent wave packet treatment for reactive scattering. / Sharafeddin, Omar; Zhang, John.

In: Chemical Physics Letters, Vol. 204, No. 1-2, 12.03.1993, p. 190-196.

Research output: Contribution to journalArticle

@article{5f6cb37f5f3d4828941391584afb82cd,
title = "A DVR based time-dependent wave packet treatment for reactive scattering",
abstract = "A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not {"}wasted{"} in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.",
author = "Omar Sharafeddin and John Zhang",
year = "1993",
month = "3",
day = "12",
doi = "10.1016/0009-2614(93)85626-Y",
language = "English (US)",
volume = "204",
pages = "190--196",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - A DVR based time-dependent wave packet treatment for reactive scattering

AU - Sharafeddin, Omar

AU - Zhang, John

PY - 1993/3/12

Y1 - 1993/3/12

N2 - A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

AB - A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not "wasted" in regions of highly repulsive potential surface which would otherwise occur in a standard direct-product basis expansion method. The efficacy of this method for reactive scattering is illustrated by a numerical calculation for 2D dissociative adsorption of H2 on a metal surface and a substantial reduction in the total number of basis functions is achieved in this example.

UR - http://www.scopus.com/inward/record.url?scp=0001546204&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001546204&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)85626-Y

DO - 10.1016/0009-2614(93)85626-Y

M3 - Article

AN - SCOPUS:0001546204

VL - 204

SP - 190

EP - 196

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -