Wydział Chemii

Teemu Järvinen

Jan Lundell

Przemysław Dopieralski

2018

Theoretical Chemistry Accounts

137

100/1-100/8

10.1007/s00214-018-2280-6

Naukowa

Angielski

Artykuł

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.

Formic acid, Overtone, Proton exchange, Vibration induced chemistry

http://dx.doi.org/10.1007/s00214-018-2280-6

http://link.springer.com