Titre:	Theoretical study of intermolecular interaction energy for F2 ⋯ F2 complex
Auteur(s):	Albernaz, Alessandra Ferreira Barreto, Patrícia Regina Pereira Corrêa, Eberth de Almeida
metadata.dc.identifier.orcid:	https://orcid.org/0000-0002-8258-8586 https://orcid.org/0000-0001-8227-2269 https://orcid.org/0000-0002-3437-0822
metadata.dc.contributor.affiliation:	Universidade Brasília, Instituto de Física Instituto Nacional de Pesquisas Espaciais, Laboratório Associado de Plasma Universidade de Brasília campus do Gama, Ciências Naturais Aplicadas
Assunto::	Superfície de energia potencial Viscosidade Anisotropia
Date de publication:	29-aoû-2023
Editeur:	Springer Nature
Référence bibliographique:	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.
Abstract:	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.
metadata.dc.description.unidade:	Instituto de Física (IF) Faculdade de Ciências e Tecnologias em Engenharia (FCTE) – Campus UnB Gama
metadata.dc.description.ppg:	Programa de Pós-Graduação em Ensino de Física, Mestrado Profissionalizante
DOI:	https://doi.org/10.1007/s00214-023-03027-3
metadata.dc.relation.publisherversion:	https://link.springer.com/article/10.1007/s00214-023-03027-3#rightslink
Collection(s) :	Artigos publicados em periódicos e afins

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