The potential energy surface describing the interaction of H2S with molecular hydrogen has been computed through explicitly correlated coupled cluster calculations including single, double, and (perturbative) triple excitations [CCSD(T)-F12a], with the assumption of fixed molecular geometries. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate coefficients. Representative sets of energy dependent state-to-state rotationally inelastic cross sections and rate coefficients are presented and discussed.
REFERENCES
1.
M.
Gerin
, D. A.
Neufeld
, and J. R.
Goicoechea
, Annu. Rev. Astron. Astrophys.
54
, 181
(2016
).2.
P.
Thaddeus
, M. L.
Kutner
, A. A.
Penzias
, R. W.
Wilson
, and K. B.
Jefferts
, Astrophys. J.
176
, L73
(1972
).3.
Y. C.
Minh
, W. M.
Irvine
, and L. M.
Ziurys
, Astrophys. J.
345
, L63
(1989
).4.
A.
Tieftrunk
, G.
Pineau des Forêts
, P.
Schilke
, and C. M.
Walmsley
, Astron. Astrophys.
289
, 579
(1994
).5.
J. V.
Buckle
and G. A.
Fuller
, Astron. Astrophys.
399
, 567
(2003
).6.
J.
Hatchell
, M. A.
Thompson
, T. J.
Millar
, and G. H.
Macdonald
, Astron. Astrophys.
338
, 713
(1998
).7.
F. F. S.
van der Tak
, A. M. S.
Boonman
, B.
Braakman
, and E. F.
van Dishoeck
, Astron. Astrophys.
412
, 133
(2003
).8.
F.
Herpin
, M.
Marsille
, V.
Wakelam
, S.
Bontemps
, and D. C.
Lis
, Astron. Astrophys.
504
, 853
(2009
).9.
Y. C.
Minh
, L. M.
Ziurys
, W. M.
Irvine
, and D.
McGonagle
, Astrophys. J.
360
, 136
(1990
).10.
Y. C.
Minh
, L. M.
Ziurys
, W. M.
Irvine
, and D.
McGonagle
, Astrophys. J.
366
, 192
(1991
).11.
N. R.
Crockett
, E. A.
Bergin
, J. L.
Neill
, J. H.
Black
, G. A.
Blake
, and M.
Kleshcheva
, Astrophys. J.
781
, 114
(2014
).12.
C.
Vastel
, T. G.
Phillips
, C.
Ceccarelli
, and J.
Pearson
, Astrophys. J.
593
, L97
(2003
).13.
B. E.
Turner
, Astrophys. J.
468
, 694
(1996
).14.
S.
Green
, S.
Maluendes
, and A. D.
McLean
, Astrophys. J. Suppl. Ser.
85
, 181
(1993
).15.
C. D.
Ball
, M.
Mengel
, F. C.
De Lucia
, and D. E.
Woon
, J. Chem. Phys.
111
, 8893
(1999
).16.
A.
Faure
, N.
Crimier
, C.
Ceccarelli
, P.
Valiron
, L.
Wiesenfeld
, and M. L.
Dubernet
, Astron. Astrophys.
472
, 1029
(2007
).17.
A.
Bartucci
, D.
Cappelletti
, F.
Pirani
, F.
Tarantelli
, and L.
Belpassi
, J. Phys. Chem. A
118
, 6440
(2014
).18.
C.
Hampel
, K. A.
Petersen
, and H.-J.
Werner
, Chem. Phys. Lett.
190
, 1
(1992
).19.
T. H.
Dunning
, Jr., J. Chem. Phys.
90
, 1007
(1989
).20.
D. E.
Woon
and J. T. H.
Dunning
, J. Chem. Phys.
98
, 1358
(1993
).21.
S. P.
Belov
, K. M. T.
Yamada
, G.
Winnewisser
, L.
Poteau
, R.
Bocquet
, J.
Demaison
, O.
Polyansky
, and M. Y.
Tretyakov
, J. Mol. Spectrosc.
173
, 380
(1995
).22.
P.
Jankowski
and K.
Szalewicz
, J. Chem. Phys.
108
, 3554
(1998
).23.
T. A.
Phillips
, S.
Maluendes
, A. D.
McLean
, and S.
Green
, J. Chem. Phys.
101
, 5824
(1994
).24.
P.
Valiron
, M.
Wernli
, A.
Faure
, L.
Wiesenfeld
, C.
Rist
, S.
Kedzuch
, and J.
Noga
, J. Chem. Phys.
129
, 134306
(2008
).25.
T. B.
Adler
, G.
Knizia
, and H.-J.
Werner
, J. Chem. Phys.
127
, 221106
(2007
).26.
G.
Knizia
, T. B.
Adler
, and H.-J.
Werner
, J. Chem. Phys.
130
, 054104
(2009
).27.
F.
Weigend
, Phys. Chem. Chem. Phys.
4
, 4285
(2002
).28.
F.
Weigend
, A.
Köhn
, and C.
Hättig
, J. Chem. Phys.
116
, 3175
(2002
).29.
H.-J.
Werner
, P. J.
Knowles
, G.
Knizia
, F. R.
Manby
, M.
Schütz
et al., Molpro, version 2012.1, a package of ab initio programs, 2012
, see http://www.molpro.net.30.
F. B.
van Duijneveldt
, J. G. C. M.
van Duijneveldt-van de Rijdt
, and J. H.
van Lenthe
, Chem. Rev.
94
, 1873
(1994
).31.
C.
Rist
and A.
Faure
, J. Math. Chem.
50
, 588
(2012
).32.
C.
Rist
, M. H.
Alexander
, and P.
Vairon
, J. Chem. Phys.
98
, 4662
(1993
).33.
S.
Green
, J. Chem. Phys.
103
, 1035
(1995
).34.
X.-G.
Wang
and T.
Carrington
, Jr., J. Chem. Phys.
134
, 044313
(2011
).35.
A.
van der Avoird
and D. J.
Nesbitt
, J. Chem. Phys.
134
, 044314
(2011
).36.
HIBRIDON is a package of programs for the time-independent quantum treatment of inelastic collisions and photodissociation written by
M. H.
Alexander
, D. E.
Manolopoulos
, H.-J.
Werner
, B.
Follmeg
, P. J.
Dagdigian
, and others
. More information and/or a copy of the code can be obtained from the website http://www2.chem.umd.edu/groups/alexander/hibridon.37.
K. P.
Huber
and G.
Herzberg
, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules
(Van Nostrand Reinhold
, New York
, 1979
).38.
E. F.
Greene
and A.
Kuppermann
, J. Chem. Educ.
45
, 361
(1968
).39.
H. C.
Schewe
, Q.
Ma
, N.
Vanhaecke
, X.
Wang
, J.
Kłos
, M. H.
Alexander
, S. Y. T.
van de Meerakker
, G.
Meijer
, A.
van der Avoird
, and P. J.
Dagdigian
, J. Chem. Phys.
142
, 204310
(2015
).40.
Y.
Kalugina
, J.
Kłos
, and F.
Lique
, J. Chem. Phys.
139
, 074301
(2013
).41.
Q.
Ma
, A.
van der Avoird
, J.
Loreau
, M. H.
Alexander
, S. Y. T.
van de Meerakker
, and P. J.
Dagdigian
, J. Chem. Phys.
143
, 044312
(2015
).42.
M.
Hernández-Vera
, Y.
Kalugina
, O.
Denis-Alpizar
, T.
Stoecklin
, and F.
Lique
, J. Chem. Phys.
140
, 224302
(2014
).43.
P. J.
Dagdigian
, J. Chem. Phys.
148
, 024304
(2018
).44.
F. F. S.
van der Tak
, J. H.
Black
, F. L.
Schöier
, D. J.
Jansen
, and E. F.
van Dishoeck
, Astron. Astrophys.
468
, 627
(2007
).45.
R.
Viswanathan
and T. R.
Dyke
, J. Mol. Spectrosc.
103
, 231
(1984
).© 2020 Author(s).
2020
Author(s)
You do not currently have access to this content.
