A1 Journal article (refereed)
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex (2018)

Järvinen, T., Lundell, J., & Dopieralski, P. (2018). Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex. Theoretical Chemistry Accounts, 137(7), Article 100. https://doi.org/10.1007/s00214-018-2280-6

JYU authors or editors

Järvinen, Teemu
Lundell, Jan

Publication details

All authors or editors: Järvinen, Teemu; Lundell, Jan; Dopieralski, Przemysław

Journal or series: Theoretical Chemistry Accounts

ISSN: 1432-881X

eISSN: 1432-2234

Publication year: 2018

Volume: 137

Issue number: 7

Article number: 100

Publisher: Springer

Publication country: Germany

Publication language: English

DOI: https://doi.org/10.1007/s00214-018-2280-6

Publication open access: Not open

Publication channel open access:

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/82510

Additional information: Published as part of the special collection of articles “First European Symposium on Chemical Bonding”.

Abstract

In this article, we present results from ab initio molecular dynamics simulation of overtone excitation in formic acid monomer and its water complex in the gas phase. For the monomer, a conformation change is observed employing both OH and CH vibrational excitations, which supports experimental findings. In the formic acid–water complex, interconversion also takes place, but it proceeds via hydrogen exchange rather than via intramolecular reaction. Simulations raise a question on effect of quantum and matrix effects to the results. Also, a brief test of different computation methods was done on the system.

Keywords: molecular dynamics; formic acid

Free keywords: overtone; proton exchange; vibration induced chemistry

Fields of science: