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"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex
Ist Teil von
The Journal of chemical physics, 2011-09, Vol.135 (9), p.094304-094304-15
Ort / Verlag
United States: American Institute of Physics
Erscheinungsjahr
2011
Quelle
American Institute of Physics
Beschreibungen/Notizen
Inspired by a recent successful adiabatic-hindered-rotor treatment for parahydrogen
p
H
2
in CO
2
-H
2
complexes [
H. Li
,
P.-N. Roy
, and
R. J. Le Roy
,
J. Chem. Phys.
133
,
104305
(
2010
);
H. Li
,
R. J. Le Roy
,
P.-N. Roy
, and
A. R. W. McKellar
,
Phys. Rev. Lett.
105
,
133401
(
2010
)
], we apply the same approximation to the more challenging H
2
O-H
2
system. This approximation reduces the dimension of the H
2
O-H
2
potential from 5D to 3D and greatly enhances the computational efficiency. The global minimum of the original 5D potential is missing from the adiabatic 3D potential for reasons based on solution of the hindered-rotor Schrödinger equation of the
p
H
2
. Energies and wave functions of the discrete rovibrational levels of H
2
O-
p
H
2
complexes obtained from the adiabatic 3D potential are in good agreement with the results from calculations with the full 5D potential. This comparison validates our approximation, although it is a relatively cruder treatment for
p
H
2
-H
2
O than it is for
p
H
2
-CO
2
. This adiabatic approximation makes large-scale simulations of H
2
O-
p
H
2
systems possible via a pairwise additive interaction model in which
p
H
2
is treated as a point-like particle. The poor performance of the diabatically spherical treatment of
p
H
2
rotation excludes the possibility of approximating
p
H
2
as a simple sphere in its interaction with H
2
O.
Sprache
Englisch
Identifikatoren
ISSN: 0021-9606
eISSN: 1089-7690
DOI: 10.1063/1.3626840
Titel-ID: cdi_proquest_miscellaneous_890036267
Format
–
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