Chemical reaction as a quantum transition

V. Z. Kresin, W. A. Lester, Michel Dupuis, C. E. Dateo

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

In this theory a chemical reaction is treated as a quantum transition from reactants to products. The approach leads to a Franck–Condon‐like factor for the evaluation of product energy distributions. Second‐quantization representation is used to enable a Hamiltonian for reaction to be defined. A specific adiabatic method is used to describe the dynamics of nuclear motion. The theory is applied to the reactions HO + D → OD + H and ClI + D → Cl + ID. Polyatomic photodissociation can also be treated by a similar formalism.

Original languageEnglish
Pages (from-to)691-700
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume26
Issue number18 S
DOIs
Publication statusPublished - 1984

Fingerprint

Photodissociation
Hamiltonians
Chemical reactions
chemical reactions
products
photodissociation
energy distribution
formalism
evaluation

ASJC Scopus subject areas

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

Cite this

Chemical reaction as a quantum transition. / Kresin, V. Z.; Lester, W. A.; Dupuis, Michel; Dateo, C. E.

In: International Journal of Quantum Chemistry, Vol. 26, No. 18 S, 1984, p. 691-700.

Research output: Contribution to journalArticle

Kresin, V. Z. ; Lester, W. A. ; Dupuis, Michel ; Dateo, C. E. / Chemical reaction as a quantum transition. In: International Journal of Quantum Chemistry. 1984 ; Vol. 26, No. 18 S. pp. 691-700.
@article{777833dfc1414b39a0a61755fbdc2bf2,
title = "Chemical reaction as a quantum transition",
abstract = "In this theory a chemical reaction is treated as a quantum transition from reactants to products. The approach leads to a Franck–Condon‐like factor for the evaluation of product energy distributions. Second‐quantization representation is used to enable a Hamiltonian for reaction to be defined. A specific adiabatic method is used to describe the dynamics of nuclear motion. The theory is applied to the reactions HO + D → OD + H and ClI + D → Cl + ID. Polyatomic photodissociation can also be treated by a similar formalism.",
author = "Kresin, {V. Z.} and Lester, {W. A.} and Michel Dupuis and Dateo, {C. E.}",
year = "1984",
doi = "10.1002/qua.560260861",
language = "English",
volume = "26",
pages = "691--700",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "18 S",

}

TY - JOUR

T1 - Chemical reaction as a quantum transition

AU - Kresin, V. Z.

AU - Lester, W. A.

AU - Dupuis, Michel

AU - Dateo, C. E.

PY - 1984

Y1 - 1984

N2 - In this theory a chemical reaction is treated as a quantum transition from reactants to products. The approach leads to a Franck–Condon‐like factor for the evaluation of product energy distributions. Second‐quantization representation is used to enable a Hamiltonian for reaction to be defined. A specific adiabatic method is used to describe the dynamics of nuclear motion. The theory is applied to the reactions HO + D → OD + H and ClI + D → Cl + ID. Polyatomic photodissociation can also be treated by a similar formalism.

AB - In this theory a chemical reaction is treated as a quantum transition from reactants to products. The approach leads to a Franck–Condon‐like factor for the evaluation of product energy distributions. Second‐quantization representation is used to enable a Hamiltonian for reaction to be defined. A specific adiabatic method is used to describe the dynamics of nuclear motion. The theory is applied to the reactions HO + D → OD + H and ClI + D → Cl + ID. Polyatomic photodissociation can also be treated by a similar formalism.

UR - http://www.scopus.com/inward/record.url?scp=84987084425&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84987084425&partnerID=8YFLogxK

U2 - 10.1002/qua.560260861

DO - 10.1002/qua.560260861

M3 - Article

AN - SCOPUS:84987084425

VL - 26

SP - 691

EP - 700

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 18 S

ER -