Naslov
Multidimensional Quantum Dynamics of Carboxylic Acid Dimers

Autori
Matanović, Ivana ; Mališ, Momir ; Došlić, Nađa

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
Book of Abstracts, XVIIIth International Conference "Horizons in Hydrogen Bond Research" / - , 2009, 1-1

Skup
XVIII International Conference on "Horizons in Hydrogen Bond Research"

Mjesto i datum
Pariz, Francuska, 14.09.2009. - 18.09.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
hydrogen bonds ; multidimensional quantum dynamics

Sažetak
Due to their prototype character, carboxylic acid dimers have been in the focus of experimental and theoretical studies for decades. From the theoretical point of view, the quantum nature of the hydrogen and the strong coupling between its motion and that of the molecular framework lead to multidimensional quantum dynamics. Here various aspects of the theoretical simulation of vibratonal and vibrational-rotational-tunneling spectra will be discussed. First, on the specific example of formic and acetic acid dimmers we will show how the broad stationary absorption OH-stretching bands can be understood in terms of multiple conformers and multidimensional anharmonic vibrational dynamics [1, 2]. Next, the focus will be on the hydrogen tunneling motion. The recently developed general approximation to the reaction path (GARP) method will be presented and applied it to the description of the double proton transfer reaction in the formic acid dimer isotopologues [3, 4]. We will address questions such as: Does vibrational excitation promotes H-tunneling? Which molecular motions are important for the understanding tunneling motion in the formic acid dimer? Does isotope substitution affect the mechanism of H-transfer.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA