6533b7d3fe1ef96bd1260b97
RESEARCH PRODUCT
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
Jan LundellPrzemyslaw DopieralskiTeemu Järvinensubject
Hydrogen exchangeMaterials science010304 chemical physicsIntramolecular reactionFormic acidOvertoneovertone010402 general chemistry01 natural sciences0104 chemical sciencesAb initio molecular dynamicsmuurahaishappochemistry.chemical_compoundMonomerchemistryChemical physicsproton exchange0103 physical sciencesmolekyylidynamiikkaPhysical and Theoretical Chemistryvibration induced chemistryQuantumExcitationdescription
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. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-06-29 |