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

Currently, the explicitly correlated coupled cluster method is used routinely to generate the multi-dimensional potential energy surfaces (mD-PESs) of van der Waals complexes of small molecular systems relevant for atmospheric, astrophysical and industrial applications. Although very accurate, this...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-11, Vol.25 (44), p.3198-321
Hauptverfasser:	Derbali, Eya, Ajili, Yosra, Mehnen, Bilel, uchowski, Piotr S, K dziera, Dariusz, Al-Mogren, Muneerah Mogren, Jaidane, Nejm-Edine, Hochlaf, Majdi
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzonitrile Chemical Sciences Clusters Electronic structure Helium Industrial applications Interstellar chemistry Interstellar matter Mathematical analysis Organic chemistry Perturbation theory Potential energy
Online-Zugang:	Volltext
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