Nuclear quantum and H/D isotope effects on three-centered bonding diborane: Path integral molecular dynamics simulations

Nuclear quantum and H/D isotope effects on three-centered bonding diborane: Path integral molecular dynamics simulations

© 2020 Wiley Periodicals, Inc. Nuclear quantum and H/D isotope effects of bridging and terminal hydrogen atoms of diborane (B2H6) molecules were systematically studied by classical ab initio molecular dynamics (CLMD) and ab initio path integral molecular dynamics (PIMD) simulations with BHandHLYP/6-...

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Bibliographic Details
Main Authors: Rathawat Daengngern, Osamu Kobayashi, Nawee Kungwan, Chanisorn Ngaojampa, Masanori Tachikawa
Format: Journal
Published: 2020
Subjects:
Chemistry
Physics and Astronomy
Online Access:https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85079453889&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/68318
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Institution: Chiang Mai University

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http://cmuir.cmu.ac.th/jspui/handle/6653943832/68318

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