論文

査読有り 最終著者 国際誌
2018年8月

Quantum Simulation Verifies the Stability of an 18-Coordinated Actinium-Helium Complex

CHEMISTRY-A EUROPEAN JOURNAL
  • Eiki Ozama
  • ,
  • Sadia Adachi
  • ,
  • Toshiyuki Takayanagi
  • ,
  • Motoyuki Shiga

24
48
開始ページ
12716
終了ページ
12721
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1002/chem.201802554
出版者・発行元
WILEY-V C H VERLAG GMBH

Structures of a trivalent actinium cation in helium clusters (Ac3+Hen) have been studied by quantum path integral molecular dynamics simulations with different cluster sizes, n=18-200. The nuclear quantum effect of helium atoms plays an important role in the vibrational amplitude of the Ac3+-He complex at low temperatures (1-3 K) at which the complex is stable. We found that the coordination number of helium atoms comprising the first solvation shell can be as high as eighteen. In this case, the helium atoms are arranged in D-4d symmetry. The Ac3+-He-18 complex becomes more rigid as the cluster increases in size, which implies that it becomes more stable. The simulation results are based on an accurate description of the Ac3+-He interaction using relativistic ab initio calculations.

リンク情報
DOI
https://doi.org/10.1002/chem.201802554
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/29917284
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000442846800035&DestApp=WOS_CPL
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85052513550&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85052513550&origin=inward
ID情報
  • DOI : 10.1002/chem.201802554
  • ISSN : 0947-6539
  • eISSN : 1521-3765
  • PubMed ID : 29917284
  • SCOPUS ID : 85052513550
  • Web of Science ID : WOS:000442846800035

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