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


Publication details

All authors or editorsJärvinen, Teemu; Lundell, Jan; Dopieralski, Przemysław

Journal or seriesTheoretical Chemistry Accounts

ISSN1432-881X

eISSN1432-2234

Publication year2018

Volume137

Issue number7

Article number100

PublisherSpringer

Publication countryGermany

Publication languageEnglish

DOIhttps://doi.org/10.1007/s00214-018-2280-6

Publication open accessNot open

Publication channel open access

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

Additional informationPublished 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.


Keywordsmolecular dynamicsformic acid

Free keywordsovertone; proton exchange; vibration induced chemistry


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Ministry reportingYes

Reporting Year2018

JUFO rating1


Last updated on 2024-08-01 at 20:50