論文

査読有り
2015年10月

Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

CHEMPHYSCHEM
  • Taro Udagawa
  • ,
  • Kimichi Suzuki
  • ,
  • Masanori Tachikawa

16
15
開始ページ
3156
終了ページ
3160
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1002/cphc.201500498
出版者・発行元
WILEY-V C H VERLAG GMBH

To analyze the H/D isotope effects on hydrogen transfer reactions in XHCHCHCHYXCHCHCHYH (X, Y=O, NH, or CH2) including the nuclear quantum effect of proton and deuteron, we propose a multicomponent molecular orbital-climbing image-nudged elastic band (MC_MO-CI-NEB) method. We obtain not only transition state structures but also minimum-energy paths (MEPs) on the MC_MO effective potential energy surface by using MC_MO-CI-NEB method. We find that nuclear quantum effect affects not only stationary-point geometries but also MEPs and electronic structures in the reactions. We clearly demonstrate the importance of including nuclear quantum effects for H/D isotope effect on rate constants (k(H)/k(D)).

リンク情報
DOI
https://doi.org/10.1002/cphc.201500498
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000363422600006&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-84945217536&partnerID=MN8TOARS
URL
http://orcid.org/0000-0002-4080-5036
ID情報
  • DOI : 10.1002/cphc.201500498
  • ISSN : 1439-4235
  • eISSN : 1439-7641
  • ORCIDのPut Code : 44079110
  • SCOPUS ID : 84945217536
  • Web of Science ID : WOS:000363422600006

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