Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

• Main Authors: Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, Masanori Tachikawa
• Format: Journal
• Published: 2018
• Subjects: Chemistry
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85012013943&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/56993
• Institution: Chiang Mai University

© 2017, Springer-Verlag Berlin Heidelberg. Heterodimer of formic acid and nitric acid, of which the monomer acidity has large difference, was studied by on-the-fly ab initio molecular dynamics (AIMD) and path integral molecular dynamics (PIMD) simulations with RI-BVWN/SVP level of density functional...