Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases

Sette, Camila D’Avila Braga; Cunha, Thiago Ferreira da; Kiametis, Alessandra Sofia; Martins, João Batista Lopes; Gargano, Ricardo

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Campo DC	Valor	Idioma
dc.contributor.author	Sette, Camila D’Avila Braga	-
dc.contributor.author	Cunha, Thiago Ferreira da	-
dc.contributor.author	Kiametis, Alessandra Sofia	-
dc.contributor.author	Martins, João Batista Lopes	-
dc.contributor.author	Gargano, Ricardo	-
dc.date.accessioned	2021-06-10T17:18:59Z	-
dc.date.available	2021-06-10T17:18:59Z	-
dc.date.issued	2019-04-24	-
dc.identifier.citation	SETTE, Camila D’Avila Braga et al. Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases. Journal of Molecular Modeling, v. 25, art. n. 126, 2019. Trabalho apresentado no 7º Symposium on electronic structure and molecular dynamics, 2019. DOI: https://doi.org/10.1007/s00894-019-4023-6.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41148	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Springer Nature	pt_BR
dc.rights	Acesso Aberto	pt_BR
dc.title	Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Amônia	pt_BR
dc.subject.keyword	Gases nobres	pt_BR
dc.subject.keyword	Espectroscopia	pt_BR
dc.identifier.doi	https://doi.org/10.1007/s00894-019-4023-6	pt_BR
dc.relation.publisherversion	https://link.springer.com/article/10.1007/s00894-019-4023-6	pt_BR
dc.description.abstract1	In this work, we calculate the rovibrational energies and spectroscopic constants for the systems formed by ammonia (NH3) and noble gases (Ng=He, Ne, Ar, Kr and Xe). For the spectroscopic constant calculations, we used two different methods: Dunham and another one that use rovibrational energies (here calculated by discrete variable method). In both cases, we used the improved Lennard–Jones potential energy curves (PECs). These PECs, which describe very well van der Waals systems, were built using the dissociation and equilibrium distance obtained from experiments of crossed molecular beams. The spectroscopic constant results, obtained by both methods were in excellent agreement with each other for all NH3-Ng studied systems. Also in relation to NH3-He system, we realize that although this system has a relatively small dissociation energy, it has one vibrational level. Finally, the spectroscopic constants and fundamental rovibrational energy results were used to verify the stability of each system through the lifetime decomposition.	pt_BR
dc.description.unidade	Instituto de Química (IQ)	pt_BR
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