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Title: Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH) 3SiOCH 2 + CH 3 ⇌ (OH) 3SiOC 2H 5

Abstract

In this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH).

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division; Singapore National Science Foundation
OSTI Identifier:
1393968
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Zeitschrift fuer Physikalische Chemie; Journal Volume: 229; Journal Issue: 5
Country of Publication:
United States
Language:
English
Subject:
ab initio; ab initio, transition state theory, kinetics, si, teos, tetraethoxysilane; kinetics; si; teos; tetraethoxysilane; transition state theory

Citation Formats

Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, and Kraft, Markus. Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5. United States: N. p., 2015. Web. doi:10.1515/zpch-2014-0640.
Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, & Kraft, Markus. Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5. United States. doi:10.1515/zpch-2014-0640.
Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, and Kraft, Markus. Wed . "Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5". United States. doi:10.1515/zpch-2014-0640.
@article{osti_1393968,
title = {Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5},
author = {Nurkowski, Daniel and Klippenstein, Stephen J. and Georgievskii, Yuri and Verdicchio, Marco and Jasper, Ahren W. and Akroyd, Jethro and Mosbach, Sebastian and Kraft, Markus},
abstractNote = {In this paper we use variable reaction coordinate variational transition state theory (VRC-TST) to calculate the reaction rate constants for the two reactions, R1: (OH).},
doi = {10.1515/zpch-2014-0640},
journal = {Zeitschrift fuer Physikalische Chemie},
number = 5,
volume = 229,
place = {United States},
year = {Wed Jan 28 00:00:00 EST 2015},
month = {Wed Jan 28 00:00:00 EST 2015}
}