Potential energy curves of triplet states for collinear were calculated by ab initio CASSCF and MRSDCI methods. We found a pseudocrossing between and states at long separation. The electronic quenching reaction, is dominated by the nonadiabatic transition via the pseudocrossing. The collision energy dependence of the quenching reaction probability, which is evaluated by Zhu and Nakamura’s formula, is found to be in good agreement with experiment.
REFERENCES
1.
R. P. Wayne, Chemistry of Atmospheres, 3rd ed. (Oxford University Press, New York, 2000).
2.
Y.
Matsumi
and A. M. S.
Chowdhurry
, J. Chem. Phys.
104
, 7036
(1996
).3.
4.
5.
6.
Y.
Matsumi
, Y.
Inagaki
, G. P.
Morley
, and M.
Kawasaki
, J. Chem. Phys.
100
, 315
(1994
).7.
H.
Tachikawa
, T.
Hamabayashi
, and H.
Yoshida
, J. Phys. Chem.
99
, 16630
(1995
).8.
H.
Tachikawa
, K.
Ohnishi
, T.
Hamabayashi
, and T.
Yoshida
, J. Phys. Chem.
101
, 2229
(1997
).9.
J. A.
Davidson
, C. M.
Sadowski
, H. I.
Schiff
, G. E.
Streit
, C. J.
Howard
, D. A.
Jennings
, and A. L.
Schmeltekopf
, J. Chem. Phys.
64
, 57
(1976
).10.
G. E.
Streit
, C. J.
Howard
, A. L.
Schmeltekopf
, J. A.
Davidson
, and H. I.
Schiff
, J. Chem. Phys.
65
, 4761
(1976
).11.
Y.
Matsumi
, S. Mohammed
Shamsuddin
, Y.
Sato
, and M.
Kawasaki
, J. Chem. Phys.
101
, 9610
(1994
).12.
N.
Balakrishnan
, V.
Kharchenko
, and A.
Dalgarno
, J. Phys. Chem. A
103
, 3999
(1999
).13.
N.
Taniguchi
, K.
Hirai
, K.
Takahashi
, and Y.
Matsumi
, J. Phys. Chem. A
104
, 3896
(2000
).14.
15.
16.
17.
18.
19.
W. B. DeMore, S. P. Sander, C. J. Howard, A. R. Ravishankara, D. M. Golden, C. E. Kolb, R. F. Hampson, M. J. Kurylo, and M. J. Molina, Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, No. 12 (JPL Publication 97-4, Pasadena, CA, 1997).
20.
21.
22.
A.
Banichevich
, S. D.
Peyerimhoff
, and F.
Grein
, Chem. Phys.
178
, 155
(1993
).23.
T.
Tsuneda
, H.
Nakano
, and K.
Hirao
, J. Chem. Phys.
103
, 6520
(1995
).24.
25.
26.
27.
28.
29.
MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Bernhardsson, A. Berning et al.
30.
31.
R. A.
Kendall
, T. H.
Dunning
, Jr., and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
(1992
).32.
33.
G. Herzberg, Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules (Van Nostrand Reinhold, New York, 1945).
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