Energetics and spectroscopic studies of

Détails bibliographiques
Publié dans:	Journal of computational chemistry. - 1984. - 45(2024), 32 vom: 15. Dez., Seite 2749-2763
Auteur principal:	Naskar, Pulak (Auteur)
Autres auteurs:	Talukder, Srijeeta
Format:	Article en ligne
Langue:	English
Publié:	2024
Accès à la collection:	Journal of computational chemistry
Sujets:	Journal Article cyanate‐water clusters molecular clusters parallel tempering quantum chemical calculations temperature dependency of isomers

Description
Résumé:	© 2024 Wiley Periodicals LLC. A system associated with several number of weak interactions supports numerous number of stable structures within a narrow range of energy. Often, a deterministic search method fails to locate the global minimum geometry as well as important local minimum isomers for such systems. Therefore, in this work, the stochastic search technique, namely parallel tempering, has been executed on the quantum chemical surface of the CNO (-) (H 2 O) n system for n = 1 -8 to generate global minimum as well as several number of local minimum isomers. IR spectrum can act as the fingerprint property for such system to be identified. Thus, IR spectroscopic features have also been included in this work. Vertical detachment energy has also been calculated to obtain clear information about number of water molecules in several spheres around the central anion. In addition, in a real experimental scenario, not only the global but also the local minimum isomers play an important role in determining the average value of a particular physically observable property. Therefore, the relative conformational populations have been determined for all the evaluated structures for the temperature range between 20K and 400K. Further to understand the phase change behavior, the configurational heat capacities have also been calculated for different sizes
Description:	Date Revised 08.11.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.27480