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Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex

  • Teemu Järvinen
  • Jan Lundell
  • Przemysław Dopieralski
Regular Article
  • 53 Downloads
Part of the following topical collections:
  1. 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

Formic acid Overtone Proton exchange Vibration induced chemistry 

Notes

Acknowledgements

The CSC - Center for Scientific Computing (Espoo, Finland) is thanked for the computational time allocated to this research. 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).

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.University of JyväskyläJyväskyläFinland
  2. 2.University of WrocławWrocławPoland

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