The potential energy surface describing the interaction of the HCO radical with molecular hydrogen has been computed through explicitly correlated coupled cluster calculations including single, double, and (perturbative) triple excitations [RCCSD(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. Since the spin-rotation splittings in HCO are small, cross sections for fine-structure resolved transitions are computed with electron-spin free T matrix elements through the recoupling technique usually employed to determine hyperfine-resolved cross sections. Both spin-free and fine-structure resolved state-to-state cross sections for rotationally inelastic transitions are presented and discussed.
REFERENCES
1.
L. E.
Snyder
, J. M.
Hollis
, and B. L.
Ulich
, Astrophys. J.
208
, L91
(1976
).2.
P.
Schilke
, G.
Pineau des Forêts
, C. M.
Walmsley
, and J.
Martín-Pintado
, Astron. Astrophys.
372
, 291
(2001
).3.
S.
García-Burillo
, J.
Martín-Pintado
, A.
Fuente
, A.
Usero
, and R.
Neri
, Astrophys. J.
575
, L55
(2002
).4.
M.
Gerin
, J. R.
Goicoechea
, J.
Pety
, and P.
Hily-Blant
, Astron. Astrophys.
494
, 977
(2009
).5.
M. S.
Schenewerk
, L. E.
Snyder
, J. M.
Hollis
, P. R.
Jewell
, and L. M.
Ziurys
, Astrophys. J.
328
, 785
(1988
).6.
A.
Bacmann
and A.
Faure
, Astron. Astrophys.
587
, A130
(2016
).7.
V. M.
Rivilla
, M. T.
Beltrán
, A.
Vasyunin
, P.
Caselli
, S.
Viti
, F.
Fontani
, and R.
Cesaroni
, Mon. Not. R. Soc. Astron.
483
, 806
(2019
).8.
E.
Herbst
and E. F.
van Dishoeck
, Annu. Rev. Astron. Astrophys.
47
, 427
(2009
).9.
N.
Balucani
, C.
Ceccarelli
, and V.
Taquet
, Mon. Not. R. Soc. Astron.
449
, L16
(2015
).10.
A. I.
Vasyunin
, P.
Caselli
, F.
Dulieu
, and I.
Jiménez-Serra
, Astrophys. J.
842
, 33
(2017
).11.
R. T.
Garrod
and E.
Herbst
, Astron. Astrophys.
457
, 927
(2006
).12.
R. T.
Garrod
, S. W.
Weaver
, and E.
Herbst
, Astrophys. J.
682
, 283
(2006
).13.
N.
Watanabe
and A.
Kouchi
, Astrophys. J.
571
, L173
(2002
).14.
B. M.
Jones
, C. J.
Bennett
, and R. I.
Kaiser
, Astrophys. J.
734
, 78
(2011
).15.
G.
Fedoseev
, H. M.
Cuppen
, S.
Ioppolo
, T.
Lamberts
, and H.
Linnartz
, Mon. Not. R. Soc. Astron.
448
, 1288
(2015
).16.
K.-J.
Chuang
, G.
Fedoseev
, D.
Qasim
, S.
Ioppolo
, E. F.
van Dishoeck
, and H.
Linnartz
, Mon. Not. R. Soc. Astron.
467
, 2552
(2017
).17.
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
).18.
G. A.
Blake
, K. V. L. N.
Sastry
, and F. C.
De Lucia
, J. Chem. Phys.
80
, 95
(1984
).19.
W.
Tsang
and R. F.
Hampson
, J. Phys. Chem. Ref. Data
15
, 1087
(1986
).20.
L.
Song
, A.
van der Avoird
, and G. C.
Groenenboom
, J. Phys. Chem. A
117
, 7571
–7579
(2013
).21.
J. A.
Austin
, D. H.
Levy
, C. A.
Gottlieb
, and H. E.
Radford
, J. Chem. Phys.
60
, 207
(1974
).22.
P.
Jankowski
and K.
Szalewicz
, J. Chem. Phys.
108
, 3554
(1998
).23.
T. R.
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.
Kedžuch
, and J.
Noga
, J. Chem. Phys.
129
, 134306
(2008
).25.
P. J.
Dagdigian
, J. Chem. Phys.
152
, 074307
(2020
).26.
T. B.
Adler
, G.
Knizia
, and H.-J.
Werner
, J. Chem. Phys.
127
, 221106
(2007
).27.
G.
Knizia
, T. B.
Adler
, and H.-J.
Werner
, J. Chem. Phys.
130
, 054104
(2009
).28.
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.29.
T. H.
Dunning
, Jr., J. Chem. Phys.
90
, 1007
(1989
).30.
D. E.
Woon
and T. H.
Dunning
, J. Chem. Phys.
98
, 1358
(1993
).31.
F.
Weigend
, Phys. Chem. Chem. Phys.
4
, 4285
(2002
).32.
F.
Weigend
, A.
Köhn
, and C.
Hättig
, J. Chem. Phys.
116
, 3175
(2002
).33.
F. B.
van Duijneveldt
, J. G. C. M.
van Duijneveldt-van de Rijdt
, and J. H.
van Lenthe
, Chem. Rev.
94
, 1873
(1994
).34.
C.
Rist
and A.
Faure
, J. Math. Chem.
50
, 588
(2012
).35.
C.
Rist
, M. H.
Alexander
, and P.
Valiron
, J. Chem. Phys.
98
, 4662
(1993
).36.
S.
Green
, J. Chem. Phys.
103
, 1035
(1995
).37.
M.
Wernli
, L.
Wiesenfeld
, A.
Faure
, and P.
Valiron
, Astron. Astrophys.
464
, 1147
(2007
).38.
P. E. S.
Wormer
, J. A.
Kłos
, G. C.
Groenenboom
, and A.
van der Avoird
, J. Chem. Phys.
122
, 244325
(2005
).39.
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.40.
K. P.
Huber
and G.
Herzberg
, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules
(Van Nostrand Reinhold
, New York
, 1979
).41.
M. H.
Alexander
and P. J.
Dagdigian
, J. Chem. Phys.
83
, 2191
(1985
).42.
A. R.
Offer
, M. C.
van Hemert
, and E. F.
van Dishoeck
, J. Chem. Phys.
100
, 362
(1994
).43.
A.
Faure
and F.
Lique
, Mon. Not. R. Soc. Astron.
425
, 740
(2012
).44.
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
).45.
Y.
Kalugina
, J.
Kłos
, and F.
Lique
, J. Chem. Phys.
139
, 074301
(2013
).46.
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
).47.
M. H.
Vera
, Y.
Kalugina
, O.
Denis-Alpizar
, T.
Stoecklin
, and F.
Lique
, J. Chem. Phys.
140
, 224302
(2014
).48.
P. J.
Dagdigian
, J. Chem. Phys.
148
, 024304
(2018
).49.
M. H.
Alexander
, J. Chem. Phys.
76
, 3637
(1982
).© 2020 Author(s).
2020
Author(s)
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