ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions

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

Research output: Contribution to journalArticle

Abstract

A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

Original languageEnglish (US)
Pages (from-to)2492-2512
Number of pages21
JournalThe Journal of chemical physics
Volume88
Issue number4
StatePublished - 1988

Fingerprint

inelastic collisions
Energy transfer
Chemical reactions
collisions
coefficients
transition probabilities
chemical reactions
energy transfer
expansion
cross sections
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Zhang, J., Kouri, D. J., Haug, K., Schwenke, D. W., Shima, Y., & Truhlar, D. G. (1988). ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions. The Journal of chemical physics, 88(4), 2492-2512.

ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions. / Zhang, John; Kouri, Donald J.; Haug, Kenneth; Schwenke, David W.; Shima, Yaakov; Truhlar, Donald G.

In: The Journal of chemical physics, Vol. 88, No. 4, 1988, p. 2492-2512.

Research output: Contribution to journalArticle

Zhang, J, Kouri, DJ, Haug, K, Schwenke, DW, Shima, Y & Truhlar, DG 1988, 'ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions', The Journal of chemical physics, vol. 88, no. 4, pp. 2492-2512.
Zhang, John ; Kouri, Donald J. ; Haug, Kenneth ; Schwenke, David W. ; Shima, Yaakov ; Truhlar, Donald G. / ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions. In: The Journal of chemical physics. 1988 ; Vol. 88, No. 4. pp. 2492-2512.
@article{df1345503fe247bf9b7f8ab9db9c24fb,
title = "ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions",
abstract = "A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.",
author = "John Zhang and Kouri, {Donald J.} and Kenneth Haug and Schwenke, {David W.} and Yaakov Shima and Truhlar, {Donald G.}",
year = "1988",
language = "English (US)",
volume = "88",
pages = "2492--2512",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

TY - JOUR

T1 - ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions

AU - Zhang, John

AU - Kouri, Donald J.

AU - Haug, Kenneth

AU - Schwenke, David W.

AU - Shima, Yaakov

AU - Truhlar, Donald G.

PY - 1988

Y1 - 1988

N2 - A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

AB - A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

UR - http://www.scopus.com/inward/record.url?scp=0000388226&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000388226&partnerID=8YFLogxK

M3 - Article

VL - 88

SP - 2492

EP - 2512

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

ER -