ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H

Kenneth Haug, David W. Schwenke, Yaakov Shima, Donald G. Truhlar, John Zhang, Donald J. Kouri

Research output: Contribution to journalArticle

Abstract

The first results of a new method for quantum mechanical calculations of chemical reaction probabilities are presented. The method involves the expansion of the amplitude density due to the difference between the true interaction potential and a distortion potential in a square integrable basis set and the solution of a large set of coupled equations for the basis function coefficients. We find a threshold energy for D + H2(v=1) → HD + H, where v is the vibrational quantum number, in good agreement with previous semiclassical tunneling calculations.

Original languageEnglish (US)
Pages (from-to)6757-6759
Number of pages3
JournalJournal of Physical Chemistry
Volume90
Issue number26
StatePublished - 1986

Fingerprint

Scattering
thresholds
scattering
quantum numbers
Chemical reactions
chemical reactions
expansion
energy
coefficients
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H. / Haug, Kenneth; Schwenke, David W.; Shima, Yaakov; Truhlar, Donald G.; Zhang, John; Kouri, Donald J.

In: Journal of Physical Chemistry, Vol. 90, No. 26, 1986, p. 6757-6759.

Research output: Contribution to journalArticle

Haug, Kenneth ; Schwenke, David W. ; Shima, Yaakov ; Truhlar, Donald G. ; Zhang, John ; Kouri, Donald J. / ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H. In: Journal of Physical Chemistry. 1986 ; Vol. 90, No. 26. pp. 6757-6759.
@article{83f487328cc94f1580f7b2f8f8bb8e4b,
title = "ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H",
abstract = "The first results of a new method for quantum mechanical calculations of chemical reaction probabilities are presented. The method involves the expansion of the amplitude density due to the difference between the true interaction potential and a distortion potential in a square integrable basis set and the solution of a large set of coupled equations for the basis function coefficients. We find a threshold energy for D + H2(v=1) → HD + H, where v is the vibrational quantum number, in good agreement with previous semiclassical tunneling calculations.",
author = "Kenneth Haug and Schwenke, {David W.} and Yaakov Shima and Truhlar, {Donald G.} and John Zhang and Kouri, {Donald J.}",
year = "1986",
language = "English (US)",
volume = "90",
pages = "6757--6759",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "26",

}

TY - JOUR

T1 - ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H

AU - Haug, Kenneth

AU - Schwenke, David W.

AU - Shima, Yaakov

AU - Truhlar, Donald G.

AU - Zhang, John

AU - Kouri, Donald J.

PY - 1986

Y1 - 1986

N2 - The first results of a new method for quantum mechanical calculations of chemical reaction probabilities are presented. The method involves the expansion of the amplitude density due to the difference between the true interaction potential and a distortion potential in a square integrable basis set and the solution of a large set of coupled equations for the basis function coefficients. We find a threshold energy for D + H2(v=1) → HD + H, where v is the vibrational quantum number, in good agreement with previous semiclassical tunneling calculations.

AB - The first results of a new method for quantum mechanical calculations of chemical reaction probabilities are presented. The method involves the expansion of the amplitude density due to the difference between the true interaction potential and a distortion potential in a square integrable basis set and the solution of a large set of coupled equations for the basis function coefficients. We find a threshold energy for D + H2(v=1) → HD + H, where v is the vibrational quantum number, in good agreement with previous semiclassical tunneling calculations.

UR - http://www.scopus.com/inward/record.url?scp=0343434668&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0343434668&partnerID=8YFLogxK

M3 - Article

VL - 90

SP - 6757

EP - 6759

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 26

ER -