Intramolecular energy transfer and cis-trans isomerization in HONO

Yuhua Guan, Gillian C. Lynch, Donald L. Thompson

Research output: Contribution to journalArticle

52 Citations (Scopus)

Abstract

Classical trajectories have been used to investigate cis-trans isomerization and intramolecular energy transfer in nitrous acid. The influence of various initial normal mode excitations has been investigated. Power spectra have been used to examine the intramolecular dynamics. The rate of cis-trans conversion is strongly dependent on the site of initial excitation. The rates for cis-trans isomerization is significantly higher than those for trans-cis. The results show that the OH stretching mode is only weakly coupled to the other modes. Energy transfer out of excited states of the OH mode is slow and preferential partitioning of energy into that mode leads to a reduced rate of isomerization, while excitation of other modes gives rate enhancement. The HON bend interacts with the torsion more strongly than do the other modes.

Original languageEnglish (US)
Pages (from-to)6957-6966
Number of pages10
JournalThe Journal of Chemical Physics
Volume87
Issue number12
StatePublished - 1987
Externally publishedYes

Fingerprint

Isomerization
Energy transfer
isomerization
energy transfer
Nitrous Acid
Power spectrum
Excited states
Torsional stress
Stretching
excitation
Trajectories
nitrous acid
torsion
power spectra
trajectories
augmentation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Guan, Y., Lynch, G. C., & Thompson, D. L. (1987). Intramolecular energy transfer and cis-trans isomerization in HONO. The Journal of Chemical Physics, 87(12), 6957-6966.

Intramolecular energy transfer and cis-trans isomerization in HONO. / Guan, Yuhua; Lynch, Gillian C.; Thompson, Donald L.

In: The Journal of Chemical Physics, Vol. 87, No. 12, 1987, p. 6957-6966.

Research output: Contribution to journalArticle

Guan, Y, Lynch, GC & Thompson, DL 1987, 'Intramolecular energy transfer and cis-trans isomerization in HONO', The Journal of Chemical Physics, vol. 87, no. 12, pp. 6957-6966.
Guan, Yuhua ; Lynch, Gillian C. ; Thompson, Donald L. / Intramolecular energy transfer and cis-trans isomerization in HONO. In: The Journal of Chemical Physics. 1987 ; Vol. 87, No. 12. pp. 6957-6966.
@article{dd2cfab35f5d47ebaaee33a97c3c0ebc,
title = "Intramolecular energy transfer and cis-trans isomerization in HONO",
abstract = "Classical trajectories have been used to investigate cis-trans isomerization and intramolecular energy transfer in nitrous acid. The influence of various initial normal mode excitations has been investigated. Power spectra have been used to examine the intramolecular dynamics. The rate of cis-trans conversion is strongly dependent on the site of initial excitation. The rates for cis-trans isomerization is significantly higher than those for trans-cis. The results show that the OH stretching mode is only weakly coupled to the other modes. Energy transfer out of excited states of the OH mode is slow and preferential partitioning of energy into that mode leads to a reduced rate of isomerization, while excitation of other modes gives rate enhancement. The HON bend interacts with the torsion more strongly than do the other modes.",
author = "Yuhua Guan and Lynch, {Gillian C.} and Thompson, {Donald L.}",
year = "1987",
language = "English (US)",
volume = "87",
pages = "6957--6966",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "12",

}

TY - JOUR

T1 - Intramolecular energy transfer and cis-trans isomerization in HONO

AU - Guan, Yuhua

AU - Lynch, Gillian C.

AU - Thompson, Donald L.

PY - 1987

Y1 - 1987

N2 - Classical trajectories have been used to investigate cis-trans isomerization and intramolecular energy transfer in nitrous acid. The influence of various initial normal mode excitations has been investigated. Power spectra have been used to examine the intramolecular dynamics. The rate of cis-trans conversion is strongly dependent on the site of initial excitation. The rates for cis-trans isomerization is significantly higher than those for trans-cis. The results show that the OH stretching mode is only weakly coupled to the other modes. Energy transfer out of excited states of the OH mode is slow and preferential partitioning of energy into that mode leads to a reduced rate of isomerization, while excitation of other modes gives rate enhancement. The HON bend interacts with the torsion more strongly than do the other modes.

AB - Classical trajectories have been used to investigate cis-trans isomerization and intramolecular energy transfer in nitrous acid. The influence of various initial normal mode excitations has been investigated. Power spectra have been used to examine the intramolecular dynamics. The rate of cis-trans conversion is strongly dependent on the site of initial excitation. The rates for cis-trans isomerization is significantly higher than those for trans-cis. The results show that the OH stretching mode is only weakly coupled to the other modes. Energy transfer out of excited states of the OH mode is slow and preferential partitioning of energy into that mode leads to a reduced rate of isomerization, while excitation of other modes gives rate enhancement. The HON bend interacts with the torsion more strongly than do the other modes.

UR - http://www.scopus.com/inward/record.url?scp=0001505218&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001505218&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001505218

VL - 87

SP - 6957

EP - 6966

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

ER -