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

• 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
• Institution: Chiang Mai University

© 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-...