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@Article{BarretoCruEucAlbCor:2020:SpHaRe,
               author = "Barreto, Patr{\'{\i}}cia Regina Pereira and Cruz, Ana 
                         Cl{\'a}udia Pinheiro da Silva and Euclides, Henrique de Oliveira 
                         and Albernaz, Alessandra F. and Correa, Eberth",
          affiliation = "{Instituto Nacional de Pesquisas Espaciais (INPE)} and {Instituto 
                         Nacional de Pesquisas Espaciais (INPE)} and {Instituto Nacional de 
                         Pesquisas Espaciais (INPE)} and {Universidade de Bras{\'{\i}}lia 
                         (UnB)} and {Universidade de Bras{\'{\i}}lia (UnB)}",
                title = "Spherical harmonics representation of the potential energy surface 
                         for the H2\⋯H2 van der Waals complex",
              journal = "Journal of Molecular Modeling",
                 year = "2020",
               volume = "26",
               number = "10",
                pages = "e277",
                month = "Oct.",
             keywords = "Symmetry-adapted perturbation theory, Potential energy surface, 
                         Van der Waals complex, Spherical harmonics, Second virial 
                         coefficient.",
             abstract = "We perform a study of the molecular anisotropy for the H2 иии H2 
                         van der Waals system using a spherical harmonics expansion. We use 
                         six leading stable configurations to construct our analytical 
                         potential energy surface (PES) from ab initio calculations guided 
                         qualitatively by the symmetry-adapted perturbation theory (SAPT) 
                         analyses. We extrapolate the energies of the PES performed at the 
                         CCSD(T)/aug-cc-pVnZ (n = 2 and 3) levels to the complete basis set 
                         (CBS) limit. To best fit the shallow potential energy surface of 
                         each leading configuration with the intermolecular distance, it 
                         was employed an extended version of the Rydberg potential. To 
                         assess the quality of our extrapolated analytical PES, we 
                         calculate the second virial coefficients, which are in relatively 
                         good agreement with the experimental data. As a result, the 
                         spherical harmonics coefficients obtained might be of considerable 
                         relevance in spectroscopy and dynamics applications.",
                  doi = "10.1007/s00894-020-04537-8",
                  url = "http://dx.doi.org/10.1007/s00894-020-04537-8",
                 issn = "1610-2940",
             language = "en",
           targetfile = "barreto-spherical.pdf",
        urlaccessdate = "16 abr. 2021"
}


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