Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
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.
Main Authors
Format
Articles
Research article
Published
2018
Series
Subjects
Publication in research information system
Publisher
Springer
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202208124054Use this for linking
Review status
Peer reviewed
ISSN
1432-881X
DOI
https://doi.org/10.1007/s00214-018-2280-6
Language
English
Published in
Theoretical Chemistry Accounts
Citation
- 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
License
Funder(s)
Research Council of Finland
Funding program(s)
Akatemiahanke, SA
Academy Project, AoF
Additional information about funding
This research was supported by the Academy of Finland research project “Vibrational excitation induced chemistry” (Proj. No 286844), and we (P.D.) gratefully acknowledge financial support from the National Science Center Poland (2016/23/B/ST4/01099).
Copyright© Springer-Verlag GmbH Germany, part of Springer Nature 2018