A three-dimensional potential energy surface has been calculated for the ground electronic state of the HOCO+He system. The calculations were performed at the coupled electron pair approximation level with an extended basis set which ensures a balance between accuracy and feasability. The validity of the method and of the basis set was tested through calculations of the polarizability of the He atom and of the spectroscopic constants of the HOCO+ ion. The calculated potential energy surface has been fitted to a spherical harmonic expansion to facilitate calculations of rotational excitation of HOCO+ by collisions with He.

1.
H.
Niki
,
E. E.
Daby
, and
B.
Weinstock
,
Adv. Chem. Ser.
113
,
16
(
1972
).
2.
P. M. Banks and G. Kockarts, Aeronomy (Academic, New York, 1973), p. 362.
3.
G.
Paraskevopoulos
and
R. S.
Irwin
,
J. Chem. Phys.
80
,
259
(
1984
).
4.
I. W. M.
Smith
and
R.
Zellner
,
J. Chem. Soc., Faraday Trans. 2
69
,
1617
(
1973
).
5.
I. W. M.
Smith
,
Chem. Phys. Lett.
49
,
112
(
1977
).
6.
M. J.
Frost
,
P.
Sharkey
, and
I. W. M.
Smith
,
Faraday Discuss. Chem. Soc.
91
,
305
(
1991
).
7.
P. A.
Lehman
and
R. S.
Berry
,
Annu. Rev. Phys. Chem.
22
,
47
(
1971
).
8.
P. J.
Grutzen
and
P. H.
Zimmermann
,
Tellus
43A/B
,
136
(
1991
).
9.
E.
Herbst
and
W.
Klemperer
,
Astrophys. J.
185
,
505
(
1973
).
10.
E.
Herbst
,
S.
Green
,
P.
Thaddeus
, and
W.
Klemperer
,
Astrophys. J.
215
,
503
(
1977
).
11.
W.
Fock
and
T.
McAllister
,
Astrophys. J.
257
,
L99
(
1982
).
12.
A. P. C.
Mann
and
D. A.
Williams
,
Nature (London)
283
,
721
(
1980
);
B. E.
Turner
,
J. Mol. Evol.
15
,
79
(
1980
).
13.
H. Budzikiewicz, C. Djerassi, and D. H. Williams, Mass Spectrometry of Organic Compounds (Holden-Day, San Francisco, 1967), Chap. 5.
14.
J. A.
Burt
,
J. L.
Dunn
,
M. J.
Mc Ewan
,
M. M.
Sutton
,
A. E.
Roche
, and
H. I.
Schiff
,
J. Chem. Phys.
52
,
6062
(
1970
).
15.
N. G.
Adams
,
D.
Smith
,
M.
Tichy
,
G.
Javahery
,
N. D.
Twiddy
, and
E. E.
Ferguson
,
J. Chem. Phys.
91
,
4037
(
1989
).
16.
P.
Thaddeus
,
M.
Guélin
, and
R. A.
Linke
,
Astrophys. J.
246
,
L41
(
1981
).
17.
T.
Amano
and
K.
Tanaka
,
J. Chem. Phys.
83
,
3721
(
1985
).
18.
T.
Amano
and
K.
Tanaka
,
J. Chem. Phys.
82
,
1045
(
1985
).
19.
M. M.
Bursey
,
D. J.
Harvan
,
C. E.
Parker
,
L. G.
Pedersen
, and
J. R.
Hass
,
J. Am. Chem. Soc.
101
,
5489
(
1979
).
20.
P. C.
Burgers
,
A. A.
Mommers
, and
J. L.
Holmes
,
J. Am. Chem. Soc.
105
,
5976
(
1983
);
P. C.
Burgers
,
J. L.
Holmes
, and
J. E.
Szulejko
,
Int. J. Mass Spectrom. Ion Processes
57
,
159
(
1984
).
21.
M.
Bogey
,
C.
Demuynck
, and
J. L.
Destombes
,
Astron. Astrophys.
138
,
L11
(
1984
);
M.
Bogey
,
C.
Demuynck
, and
J. L.
Destombes
,
J. Chem. Phys.
84
,
10
(
1986
).
22.
U.
Seeger
,
R.
Seeger
,
J. A.
Pople
and, and
P. von R.
Schleyer
,
Chem. Phys. Lett.
55
,
399
(
1978
).
23.
D. J.
DeFrees
,
G. H.
Loew
, and
A. D.
McLean
,
Astrophys. J.
254
,
405
(
1982
).
24.
M. J.
Frisch
,
H. F.
Schaefer
, and
J. S.
Binkley
,
J. Phys. Chem.
89
,
2192
(
1985
).
25.
J. G.
Yu
,
X. Y.
Fu
,
R. Z.
Liu
,
K.
Yamashita
,
N.
Koga
, and
K.
Morokuma
,
Chem. Phys. Lett.
125
,
438
(
1986
).
26.
A.
Komornicki
and
D. A.
Dixon
,
J. Chem. Phys.
97
,
1087
(
1992
).
27.
J. S.
Francisco
,
J. Chem. Phys.
107
,
9039
(
1997
).
28.
M. E.
Jacox
and
W. E.
Thompson
,
J. Chem. Phys.
119
,
10824
(
2003
).
29.
W.
Meyer
,
Int. J. Quantum Chem., Symp.
5
,
341
(
1971
).
30.
W.
Meyer
,
J. Chem. Phys.
58
,
1017
(
1973
).
31.
W.
Meyer
,
Theor. Chim. Acta
35
,
277
(
1974
).
32.
T. H.
Dunning
, Jr.
,
J. Chem. Phys.
90
,
1007
(
1989
).
33.
R. A.
Kendall
,
T. H.
Dunning
, Jr.
, and
R. J.
Harrison
,
J. Chem. Phys.
96
,
6796
(
1992
).
34.
D. E.
Woon
and
T. H.
Dunning
, Jr.
,
J. Chem. Phys.
98
,
1358
(
1993
).
35.
S. F.
Boys
and
F.
Bernardi
,
Mol. Phys.
19
,
553
(
1970
).
36.
A. Degli
Esposti
and
H.-J.
Werner
,
J. Chem. Phys.
93
,
3351
(
1990
).
37.
MOLPRO is a package of ab initio programs written by: H.-J. Werner and P. J. Knowles, with contributions from J. Almöf, R. D. Amos, M. J. Deegan, et al.;
H.-J.
Werner
and
P. J.
Knowles
,
J. Chem. Phys.
89
,
5803
(
1988
);
P. J.
Knowles
and
H.-J.
Werner
,
Chem. Phys. Lett.
145
,
514
(
1988
);
H.-J.
Werner
and
E. A.
Reinsch
,
J. Chem. Phys.
76
,
3144
(
1982
);
H.-J.
Werner
,
Adv. Chem. Phys.
69
,
1
(
1987
).
38.
O.
Dopfer
,
R. V.
Olkhov
,
D.
Roth
, and
J. P.
Maier
,
Chem. Phys. Lett.
296
,
586
(
1998
).
39.
A. D.
Buckingham
,
Adv. Chem. Phys.
12
,
107
(
1967
).
This content is only available via PDF.
You do not currently have access to this content.