@Article{AlbernazABCCGLP:2016:SpReCh,
               author = "Albernaz, Alessandra F. and Aquilanti, Vincenzo and Barreto, 
                         Patr{\'{\i}}cia Regina Pereira and Caglioti, Concetta and Cruz, 
                         Ana Claudia Pinheiro da Silva and Grossi, Gaia and Lombardi, 
                         Andrea and Palazzetti, Federico",
          affiliation = "{Universidade de Bras{\'{\i}}lia (UnB)} and 
                         {Universita\̀di Perugia} and {Instituto Nacional de 
                         Pesquisas Espaciais (INPE)} and {Universita\̀di Perugia} and 
                         {Instituto Nacional de Pesquisas Espaciais (INPE)} and 
                         {Universita\̀di Perugia} and {Universita\̀di Perugia} 
                         and {Universita\̀di Perugia}",
                title = "Interactions of hydrogen molecules with halogen-containing 
                         diatomics from ab initio calculations: spherical-harmonics 
                         representation and characterization of the intermolecular 
                         potentials",
              journal = "Journal of Physical Chemistry A",
                 year = "2016",
               volume = "120",
               number = "27",
                pages = "5315--5324",
                month = "July",
             abstract = "For the prototypical diatomic-molecule diatomic-molecule 
                         interactions H-2-HX and H-2-X-2, where X = F, Cl, Br, 
                         quantum-chemical ab initio calculations are carried out on grids 
                         of the configuration space, which permit a spherical-harmonics 
                         representation of the potential energy surfaces (PESs). Dimer 
                         geometries are considered for sets of representative leading 
                         configurations, and the PESs are analyzed in terms of isotropic 
                         and anisotropic contributions. The leading configurations are 
                         individuated by selecting a minimal set of mutual orientations of 
                         molecules needed to build the spherical-harmonic expansion on 
                         geometrical and symmetry grounds. The terms of the PESs 
                         corresponding to repulsive and bonding dimer geometries and the 
                         averaged isotropic term, for each pair of interacting molecules, 
                         are compared with representations in terms of a potential function 
                         proposed by Pirani et al. (see Chem. Phys. Lett. 2004, 394, 37-44 
                         and references therein). Connections of the involved parameters 
                         with molecular properties provide insight into the nature of the 
                         interactions.",
                  doi = "10.1021/acs.jpca.6b01718",
                  url = "http://dx.doi.org/10.1021/acs.jpca.6b01718",
                 issn = "1089-5639",
             language = "en",
           targetfile = "albernaz_interactions.pdf",
        urlaccessdate = "27 abr. 2024"
}