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Title: Hydrogen migration in the phenylethen-2-yl radical

Abstract

The formation of soot in hydrocarbon combustion has important environmental consequences. The migration of hydrogen in the phenylethen-2-yl radical is investigated by determining optimal geometries and barrier and reaction energies using several quantum mechanical methods. Rate coefficients and equilibrium constants are obtained using the calculated data and RRKM theory. Theoretical methods compared include PM3, MP2, B3-LYP, CASPT2, and G2MP2. The applicability of these methods and comparisons with two others, G2M and CBS-RAD proposed to improve treatment of radicals, are discussed. The results obtained at the most reliable level of theory produce reaction rates sufficiently fast for these reactions to play a role in high-temperature aromatic chemistry.

Authors:
; ;
Publication Date:
Research Org.:
Univ. of California, Berkeley, CA (US); Lawrence Berkeley National Lab., CA (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20000069
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
Additional Journal Information:
Journal Volume: 103; Journal Issue: 35; Other Information: PBD: 2 Sep 1999; Journal ID: ISSN 1089-5639
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; HYDROGEN TRANSFER; POLYCYCLIC AROMATIC HYDROCARBONS; SOOT; HARTREE-FOCK METHOD; COMBUSTION PRODUCTS; AIR POLLUTION

Citation Formats

Moriarty, N.W., Brown, N.J., and Frenklach, M. Hydrogen migration in the phenylethen-2-yl radical. United States: N. p., 1999. Web. doi:10.1021/jp991481f.
Moriarty, N.W., Brown, N.J., & Frenklach, M. Hydrogen migration in the phenylethen-2-yl radical. United States. doi:10.1021/jp991481f.
Moriarty, N.W., Brown, N.J., and Frenklach, M. Thu . "Hydrogen migration in the phenylethen-2-yl radical". United States. doi:10.1021/jp991481f.
@article{osti_20000069,
title = {Hydrogen migration in the phenylethen-2-yl radical},
author = {Moriarty, N.W. and Brown, N.J. and Frenklach, M.},
abstractNote = {The formation of soot in hydrocarbon combustion has important environmental consequences. The migration of hydrogen in the phenylethen-2-yl radical is investigated by determining optimal geometries and barrier and reaction energies using several quantum mechanical methods. Rate coefficients and equilibrium constants are obtained using the calculated data and RRKM theory. Theoretical methods compared include PM3, MP2, B3-LYP, CASPT2, and G2MP2. The applicability of these methods and comparisons with two others, G2M and CBS-RAD proposed to improve treatment of radicals, are discussed. The results obtained at the most reliable level of theory produce reaction rates sufficiently fast for these reactions to play a role in high-temperature aromatic chemistry.},
doi = {10.1021/jp991481f},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
issn = {1089-5639},
number = 35,
volume = 103,
place = {United States},
year = {1999},
month = {9}
}