Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile

Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex

Published:2023 Issue:44 Volume:25 Page:30198-30210
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Derbali Eya¹,Ajili Yosra¹,Mehnen Bilel²^ORCID,Żuchowski Piotr S.²^ORCID,Kędziera Dariusz³^ORCID,Al-Mogren Muneerah Mogren⁴,Jaidane Nejm-Edine¹,Hochlaf Majdi⁵^ORCID

Affiliation:

1. Laboratoire de Spectroscopie Atomique, Moléculaire et Applications LSAMA, Université de Tunis Al Manar, Tunis, Tunisia

2. Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziadz Street 5, 87-100 Toruń, Poland

3. Faculty of Chemistry, Nicolaus Copernicus University in Toruń, ul. Gagarina 7, PL 87-100 Toruń, Poland

4. Department of Chemistry, College of Sciences, King Saud University, PO Box 2455, Riyadh 11451, Saudi Arabia

5. Université Gustave Eiffel, COSYS/IMSE, 5 Bd Descartes 77454, Champs sur Marne, France

Abstract

We establish an accurate methodology for the generation of mD-PESs of medium sized and large molecules containing van der Waals complexes. We discuss the case of benzonitrile–He as benchmark system.

Funder

King Saud University

Centre National de la Recherche Scientifique

Institut de chimie

Centre national d'études spatiales

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02720A

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