Time-dependent quantum dynamics study of the C + CH reaction on the 2A′ surface

Bi Yu Tang, Mao Du Chen, Ke Li Han, John Zhang

Research output: Contribution to journalArticle

Abstract

Three-dimensional time-dependent quantum wave packet calculation was carried out to study the dynamics of the C + CH reaction on the 2A′ potential energy surface. The energy dependence of the calculated total reaction probabilities exhibits no long-lived resonance despite the presence of a deep well, a feature similar to that on the 1A2 surface. The effect of initial vibrational and rotational excitation of the reagent on reactivity is investigated, and the reaction rate constants and integral cross sections are calculated and compared with quasiclassical trajectory results. This study shows that results of the quantum calculation are generally in good agreement with the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wide range of the attack angle. The C side of the product CH (molecule or radical) is the slight favorite side for the reactive attack.

Original languageEnglish (US)
Pages (from-to)8629-8634
Number of pages6
JournalJournal of Physical Chemistry A
Volume105
Issue number38
DOIs
StatePublished - Sep 27 2001

Fingerprint

methylidyne
Wave packets
Potential energy surfaces
attack
Reaction rates
Rate constants
Trajectories
wave packets
Molecules
reagents
reaction kinetics
reactivity
potential energy
trajectories
cross sections
products
excitation
molecules
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Time-dependent quantum dynamics study of the C + CH reaction on the 2A′ surface. / Tang, Bi Yu; Chen, Mao Du; Han, Ke Li; Zhang, John.

In: Journal of Physical Chemistry A, Vol. 105, No. 38, 27.09.2001, p. 8629-8634.

Research output: Contribution to journalArticle

Tang, Bi Yu ; Chen, Mao Du ; Han, Ke Li ; Zhang, John. / Time-dependent quantum dynamics study of the C + CH reaction on the 2A′ surface. In: Journal of Physical Chemistry A. 2001 ; Vol. 105, No. 38. pp. 8629-8634.
@article{22becca4b0144f3fa141f5f719f25cf6,
title = "Time-dependent quantum dynamics study of the C + CH reaction on the 2A′ surface",
abstract = "Three-dimensional time-dependent quantum wave packet calculation was carried out to study the dynamics of the C + CH reaction on the 2A′ potential energy surface. The energy dependence of the calculated total reaction probabilities exhibits no long-lived resonance despite the presence of a deep well, a feature similar to that on the 1A2 surface. The effect of initial vibrational and rotational excitation of the reagent on reactivity is investigated, and the reaction rate constants and integral cross sections are calculated and compared with quasiclassical trajectory results. This study shows that results of the quantum calculation are generally in good agreement with the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wide range of the attack angle. The C side of the product CH (molecule or radical) is the slight favorite side for the reactive attack.",
author = "Tang, {Bi Yu} and Chen, {Mao Du} and Han, {Ke Li} and John Zhang",
year = "2001",
month = "9",
day = "27",
doi = "10.1021/jp011757v",
language = "English (US)",
volume = "105",
pages = "8629--8634",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "38",

}

TY - JOUR

T1 - Time-dependent quantum dynamics study of the C + CH reaction on the 2A′ surface

AU - Tang, Bi Yu

AU - Chen, Mao Du

AU - Han, Ke Li

AU - Zhang, John

PY - 2001/9/27

Y1 - 2001/9/27

N2 - Three-dimensional time-dependent quantum wave packet calculation was carried out to study the dynamics of the C + CH reaction on the 2A′ potential energy surface. The energy dependence of the calculated total reaction probabilities exhibits no long-lived resonance despite the presence of a deep well, a feature similar to that on the 1A2 surface. The effect of initial vibrational and rotational excitation of the reagent on reactivity is investigated, and the reaction rate constants and integral cross sections are calculated and compared with quasiclassical trajectory results. This study shows that results of the quantum calculation are generally in good agreement with the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wide range of the attack angle. The C side of the product CH (molecule or radical) is the slight favorite side for the reactive attack.

AB - Three-dimensional time-dependent quantum wave packet calculation was carried out to study the dynamics of the C + CH reaction on the 2A′ potential energy surface. The energy dependence of the calculated total reaction probabilities exhibits no long-lived resonance despite the presence of a deep well, a feature similar to that on the 1A2 surface. The effect of initial vibrational and rotational excitation of the reagent on reactivity is investigated, and the reaction rate constants and integral cross sections are calculated and compared with quasiclassical trajectory results. This study shows that results of the quantum calculation are generally in good agreement with the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wide range of the attack angle. The C side of the product CH (molecule or radical) is the slight favorite side for the reactive attack.

UR - http://www.scopus.com/inward/record.url?scp=0035960230&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035960230&partnerID=8YFLogxK

U2 - 10.1021/jp011757v

DO - 10.1021/jp011757v

M3 - Article

AN - SCOPUS:0035960230

VL - 105

SP - 8629

EP - 8634

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 38

ER -