@Article{CorreaAlbeBarrAqui:2021:AbInCa,
               author = "Correa, Eberth and Albernaz, Alessandra F. and Barreto, 
                         Patr{\'{\i}}cia Regina Pereira and Aquilanti, Vincenzo",
          affiliation = "{Universidade de Bras{\'{\i}}lia (UnB)} and {Universidade de 
                         Bras{\'{\i}}lia (UnB)} and {Instituto Nacional de Pesquisas 
                         Espaciais (INPE)} and {Consiglio Nazionale delle Ricerche}",
                title = "Long-range strength and anisotropies of molecule-molecule 
                         interactions: Ab initio calculations, spherical harmonics 
                         expansions, and the second virial coefficient for the 
                         H2\⋯F2 gaseous mixture",
              journal = "Chemical Physics Letters",
                 year = "2021",
               volume = "779",
                pages = "e138845",
                month = "Sept.",
             keywords = "Pirani et al. model, Potential energy surfaces, Quantum chemistry, 
                         Van der Waals systems.",
             abstract = "The analytical representation of intermolecular interactions 
                         combines dynamical and structural viewpoints, utilizing a 
                         spherical harmonics expansion based on high-level ab initio 
                         generated stereodirected configurations. The potential energy 
                         surface of the H2\⋯F2 system is built by a number of 
                         selected cuts (leading configurations); the best fits of their 
                         dependence on the intermolecular distance are phenomenologically 
                         represented by the Pirani et al. potential functions. The quality 
                         of the representation is validated by accurate calculations of a 
                         property of the gaseous mixture, the second virial coefficient, in 
                         a range of temperatures. Convergence is demonstrated by comparison 
                         with elaborate semiempirical approaches.",
                  doi = "10.1016/j.cplett.2021.138845",
                  url = "http://dx.doi.org/10.1016/j.cplett.2021.138845",
                 issn = "0009-2614",
             language = "en",
           targetfile = "correa_long_2021.pdf",
        urlaccessdate = "28 abr. 2024"
}