Quantum Dynamical Studies in Dissociating NH3 · · · H2O and NH3 · · · D2O Dimers

by Mr. Alon Ishakbayev

Ben-Gurion University of the Negev

at Quantum optics seminar

Wed, 08 May 2024, 16:00
Zoom Only

Abstract

Zoom link: https://us02web.zoom.us/j/85418598676?pwd=OGRMVjZBOWxSelJRT3FSNlVic09rUT09

This is a student seminar.

Abstract:
The development and use of quantum mechanics provide the means for studying and understanding molecular processes and dynamics. Here, the dynamics of ammonia water cluster and its deuterated isotopologue (NH3 · · · H2O/NH3 · · · D2O) encompassing the O − H · · · N hydrogen bonds (HBs) in biological molecules are studied. Due to the frequent appearance of HBs in organic and biologic building blocks there is a prevailing belief that studying their intramolecular dynamics can potentially illuminate analogous and even more intricate systems. Therefore, we perform quantum simulations to study the characteristics of these species. The study entails calculations of the structures, the PES, vibrational states, lifetimes and energies of the ammonia-water cluster and its deuterated variant using the Chebyshev propagation scheme. This study contributes to our quantitative understanding of these dissociation processes while shedding light on the distinct dynamics of the NH3 · · · H2O and NH3 · · · D2O complexes.

Created on 04-05-2024 by Folman, Ron (folman)
Updaded on 04-05-2024 by Folman, Ron (folman)