2015年10月
Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect
CHEMPHYSCHEM
- ,
- ,
- 巻
- 16
- 号
- 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
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- 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
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- 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