論文

査読有り
2010年9月

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
  • Kim F. Wong
  • Jason L. Sonnenberg
  • Francesco Paesani
  • Takeshi Yamamoto
  • Jiff Vanicek
  • Wei Zhang
  • H. Bernhard Schlegel
  • David A. Case
  • Thomas E. Cheatham
  • William H. Miller
  • Gregory A. Voth
  • 全て表示

6
9
開始ページ
2566
終了ページ
2580
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/ct900579k
出版者・発行元
AMER CHEMICAL SOC

The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-integral quantum transition state theory, and the quantum instanton approach. The specific example problem studied is malonaldehyde. Estimates of the kinetic isotope effect using the latter two methods are found to be in reasonable agreement with each other. Improvements and extensions of this practical, yet chemically accurate framework for the calculations of quantized, reactive dynamics are also discussed.

リンク情報
DOI
https://doi.org/10.1021/ct900579k
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000281693000002&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/ct900579k
  • ISSN : 1549-9618
  • eISSN : 1549-9626
  • Web of Science ID : WOS:000281693000002

エクスポート
BibTeX RIS