Theoretical study of intermolecular interaction energy for F2 ⋯ F2 complex

Albernaz, Alessandra Ferreira; Barreto, Patrícia Regina Pereira; Corrêa, Eberth de Almeida

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Campo DC	Valor	Idioma
dc.contributor.author	Albernaz, Alessandra Ferreira	-
dc.contributor.author	Barreto, Patrícia Regina Pereira	-
dc.contributor.author	Corrêa, Eberth de Almeida	-
dc.date.accessioned	2025-09-29T12:35:12Z	-
dc.date.available	2025-09-29T12:35:12Z	-
dc.date.issued	2023-08-29	-
dc.identifier.citation	ALBERNAZ, Alessandra Ferreira; BARRETO, Patrícia Regina Pereira; CORRÊA, Eberth de Almeida. Theoretical study of intermolecular interaction energy for F2 ⋯ F2 complex. Theoretical Chemistry Accounts, [S.l.], v. 142, art. 89, 2023. DOI: https://doi.org/10.1007/s00214-023-03027-3. Disponível em: https://link.springer.com/article/10.1007/s00214-023-03027-3#rightslink. Acesso em: 08 jul. 2025.	pt_BR
dc.identifier.uri	http://repositorio.unb.br/handle/10482/52532	-
dc.language.iso	eng	pt_BR
dc.publisher	Springer Nature	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Theoretical study of intermolecular interaction energy for F2 ⋯ F2 complex	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Superfície de energia potencial	pt_BR
dc.subject.keyword	Viscosidade	pt_BR
dc.subject.keyword	Anisotropia	pt_BR
dc.identifier.doi	https://doi.org/10.1007/s00214-023-03027-3	pt_BR
dc.relation.publisherversion	https://link.springer.com/article/10.1007/s00214-023-03027-3#rightslink	pt_BR
dc.description.abstract1	The ab initio intermolecular pair potentials of F2 dimer were calculated for fve leading stable confgurations, using the symmetry-adapted perturbation theory. We employ an improved Lennard–Jones potential to best ft the potential energy surface of each leading confguration. The molecular anisotropy is characterized through the expansion of the degrees of freedom of the analytical potential energy surface (PES) using the spherical harmonics. The resulting analytical PES is used to calculate the second virial coefcients and compared with the experimental values and other theoretical works to test the quality of the presented intermolecular potential. Finally, we performed the theoretical computation of viscosity and selfdifusion transport properties for the F2 ⋯ F2 system.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-8258-8586	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-8227-2269	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-3437-0822	pt_BR
dc.contributor.affiliation	Universidade Brasília, Instituto de Física	pt_BR
dc.contributor.affiliation	Instituto Nacional de Pesquisas Espaciais, Laboratório Associado de Plasma	pt_BR
dc.contributor.affiliation	Universidade de Brasília campus do Gama, Ciências Naturais Aplicadas	pt_BR
dc.description.unidade	Instituto de Física (IF)	pt_BR
dc.description.unidade	Faculdade de Ciências e Tecnologias em Engenharia (FCTE) – Campus UnB Gama	pt_BR
dc.description.ppg	Programa de Pós-Graduação em Ensino de Física, Mestrado Profissionalizante	pt_BR
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