@Article{BarretoCBPALMA:2017:GeCaAp,
               author = "Barreto, Patr{\'{\i}}cia Regina Pereira and Cruz, Ana Claudia 
                         Pinheiro da Silva and Barreto, Rodrigo L. P. and Palazzetti, 
                         Federico and Albernaz, Alessandra F. and Lombardi, Andrea and 
                         Maciel, Glauciete S. and Aquilanti, Vincenzo",
          affiliation = "{Instituto Nacional de Pesquisas Espaciais (INPE)} and {Instituto 
                         Nacional de Pesquisas Espaciais (INPE)} and {Universidade de Santa 
                         Catarina} and {Universit{\`a} di Perugia} and {Universidade de 
                         Bras{\'{\i}}lia (UnB)} and {Universit{\`a} di Perugia} and 
                         {Universit{\`a} di Perugia} and {Universit{\`a} di Perugia}",
                title = "The spherical-harmonics representation for the interaction between 
                         diatomic molecules: the general case and applications to COACO and 
                         COAHF",
              journal = "Journal of Molecular Spectroscopy",
                 year = "2017",
               volume = "337",
                pages = "163--177",
                month = "July",
             abstract = "The spherical-harmonics expansion is a mathematically rigorous 
                         procedure and a powerful tool for the representation of potential 
                         energy surfaces of interacting molecular systems, determining 
                         their spectroscopic and dynamical properties, specifically in van 
                         der Waals clusters, with applications also to classical and 
                         quantum molecular dynamics simulations. The technique consists in 
                         the construction (by ob initio or semiempirical methods) of the 
                         expanded potential interaction up to terms that provide the 
                         generation of a number of leading configurations sufficient to 
                         account for faithful geometrical representations. This paper 
                         reports the full general description of the method of the 
                         spherical-harmonics expansion as applied to diatomic-molecule - 
                         diatomic-molecule systems of increasing complexity: the 
                         presentation of the mathematical background is given for providing 
                         both the application to the prototypical cases considered 
                         previously (O-2-O-2, N-2-N-2, and N-2-O-2 systems) and the 
                         generalization to: (i) the CO-CO system, where a characteristic 
                         feature is the lower symmetry order with respect to the cases 
                         studied before, requiring a larger number of expansion terms 
                         necessary to adequately represent the potential energy surface; 
                         and (ii) the CO-HF system, which exhibits the lowest order of 
                         symmetry among this class of aggregates and therefore the highest 
                         number of leading configurations.",
                  doi = "10.1016/j.jms.2017.05.009",
                  url = "http://dx.doi.org/10.1016/j.jms.2017.05.009",
                 issn = "0022-2852",
             language = "en",
           targetfile = "Barreto_spherical.pdf",
        urlaccessdate = "27 abr. 2024"
}