論文

査読有り
2017年

A multicomponent QM study of H-2 dissociation on small aluminum cluster

INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS 2017)
  • Taro Udagawa
  • ,
  • Kimichi Suzuki
  • ,
  • Masanori Tachikawa

108
開始ページ
2275
終了ページ
2281
記述言語
英語
掲載種別
研究論文(国際会議プロシーディングス)
DOI
10.1016/j.procs.2017.05.180
出版者・発行元
ELSEVIER SCIENCE BV

H-2 dissociation on small aluminum cluster, Al-2, is studied using our multicomponent quantum-mechanical (MC_QM) method, which can take account of the nuclear quantum effect (NQE) of light nucleus, such as proton and deuteron. We demonstrate that no standard density functionals can reproduce CCSD(T) geometry of van der Waals Al-2. H-2 complex well, even though the empirical dispersion correction is included. Our MC_QM calculations reveal that NQE stabilizes structures at each stationary point, and H-2 dissociation reaction is the barrierless reaction on the MC_QM effective potential energy hypersurface. The H/D isotope effect on the dissociation reaction are also analyzed. (C) 2017 The Authors. Published by Elsevier B.V.

リンク情報
DOI
https://doi.org/10.1016/j.procs.2017.05.180
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000404959000235&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-85027327830&partnerID=MN8TOARS
URL
http://orcid.org/0000-0002-4080-5036
ID情報
  • DOI : 10.1016/j.procs.2017.05.180
  • ISSN : 1877-0509
  • ORCIDのPut Code : 44079121
  • SCOPUS ID : 85027327830
  • Web of Science ID : WOS:000404959000235

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