@Article{BarretoRibaPala:2009:PoEnSu,
               author = "Barreto, P. R. P and Ribas, V. W. ) and Palazzetti, F.",
          affiliation = "{Instituto Nacional de Pesquisas Espaciais (INPE)} and {Instituto 
                         Nacional de Pesquisas Espaciais (INPE)}",
                title = "Potential Energy Surface for the H2O-H-2 System",
              journal = "Journal of Physical Chemistry A",
                 year = "2009",
               volume = "113",
               number = "52",
                pages = "15047--15054",
                month = "Dec.",
             keywords = "INTERATOMIC FORCES, WATER DIMER, AB-INITIO, MOLECULES, CLUSTERS, 
                         POLARIZABILITY, SCATTERING, DYNAMICS, SPECTRA, BOND.",
             abstract = "In the present paper, we introduce a representation of the 
                         potential energy surface for the H2O center dot center dot center 
                         dot H-2 system based on orthogonal vectors, assuming that the two 
                         molecules are rigid. We represent the interaction potential by an 
                         expansion in real hyperspherical harmonics depending on the 
                         distance between the centers of mass of the two molecules and oil 
                         four angles, which account for two contributions: an external one 
                         depending on the three angle variables which define the mutual 
                         orientation of the two molecules and an internal one expressed by 
                         the angle which describes the position of the oxygen atom in H2O 
                         with respect to the H2O center dot center dot center dot H2 
                         system. The surface was generated in the framework of the 
                         Supermolecular approach, using the counterpoise-corrected 
                         interaction energies at the MP2/aug-cc-pVQZ level. Comparisons 
                         with other recent work are presented and features of the 
                         representation discussed.",
                  doi = "10.1021/jp9051819",
                  url = "http://dx.doi.org/10.1021/jp9051819",
                 issn = "1089-5639",
             language = "en",
           targetfile = "jp9051819.pdf",
        urlaccessdate = "12 maio 2024"
}