@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 ··· 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 = "02 maio 2024"
}