Naslov
Tunneling Splittings in Vibrationally Excited States of the Water Hexamer Prism

Autori
Tokić, Nina ; Cvitaš, Marko Tomislav

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
Workshop on Theoretical Chemistry in Mariapfarr 2023

Mjesto i datum
Bad Mitterndorf, Austrija, 28.02.2023. - 03.03.2023

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
tunneling splitting ; excited states ; water hexamer prism

Sažetak
The water hexamer is an assembly of six water molecules that are weakly-bound by hydrogen bonds. This particular cluster is probably the most intriguing one out of a plethora of other studied water clusters because it is the smallest one with 3D structure. At very low temperatures, molecules in the cluster can rearrange and generate new, equivalent structures. These structures are connected to one another by some symmetry operation. It is observed that the water hexamer system has a great number of possible minima, but only the ones connected by short and energetically accessible tunneling paths cause significantly observable splittings, which exhibit a characteristic doublet-of-triplets pattern in the spectrum. The explanation of the specific splitting pattern is found to involve the two main tunneling pathways: antigeared and geared. The method used for calculating the tunneling splittings is based on instanton theory. In order to obtain the ground-state splitting, the procedure involves constructing a WKB wavefunction along the instanton path and its harmonic surroundings for each well and putting the acquired wavefunction in the well-known Herring formula which ultimately results in tunneling splitting. The excited state splittings are generated using an analogue approach.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA