A quasiclassical trajectory study investigating the N++H2(D2)→NH+(ND+)+H(D) reactions has been performed. Two potential‐energy surfaces differing only in their thermicities were employed. Both surfaces are based on the recent ab initio calculations for the N+(3P)+H2(1Σ+g)→NH+ (2Π)+H(2S) reaction by Wilhelmsson et al. Dynamics, forward–backward scattering, product energies, and trajectory lifetimes are discussed. Reaction cross sections and thermal rate constants are presented and compared with experimental results. In general, the agreement with experimental data is good. The thermicity of the reaction can, however, not be established by the trajectory calculations.
REFERENCES
1.
W. W. Dudley and D. A. Williams, Interstellar Chemistry (Academic, London, 1984).
2.
3.
4.
5.
J. B.
Marquette
, B. R.
Rowe
, G.
Dupeyrat
, and E.
Roueff
, Astron. Astrophys.
147
, 115
(1985
).6.
S. E.
Barlow
, J. A.
Luine
, and G. H.
Dunn
, Int. J. Mass. Spectrom. Ion Proc.
74
, 97
(1986
). (Compare with Ref. 2).7.
8.
J. B.
Marquette
, C.
Rebion
, and B. R.
Rowe
, J. Chem. Phys.
89
, 2041
(1988
).9.
S. G.
Hansen
, J. M.
Farrar
, and B. H.
Mahan
, J. Chem. Phys.
73
, 3750
(1980
).10.
F. C.
Fehsenfeld
, A. L.
Schmeltekopf
, and E. E.
Ferguson
, J. Chem. Phys.
46
, 2802
(1967
).11.
J. K.
Kim
, L. P.
Thread
, and W. T.
Huntress
, Jr., J. Chem. Phys.
62
, 45
(1975
).12.
N. G.
Adams
and D.
Smith
, Int. J. Mass. Spectrom. Ion Phys.
21
, 349
(1975
).13.
D.
Smith
, N. G.
Adams
, and T.
Miller
, J. Chem. Phys.
69
, 308
(1978
).14.
M.
Tichy
, A. B.
Rakshit
, D. G.
Lister
, and N. D.
Twiddy
, Int. J. Mass. Spectrom. Ion Phys.
29
, 231
(1979
).15.
16.
M. A.
Gittins
, D. M.
Hirst
, and M. F.
Guest
, Faraday Discuss. Chem. Soc.
62
, 67
(1977
).17.
C. F.
Bender
, J. H.
Meadows
, and H. F.
Schaefer
III, Faraday Discuss. Chem. Soc.
62
, 59
(1977
).18.
19.
20.
U. Wilhelmsson, P. E. M. Siegbahn, and R. Schinke (unpublished).
21.
22.
23.
M.
González
, A.
Aguilar
, and Y.
Fernández
, Chem. Phys.
104
, 57
(1986
).24.
25.
26.
27.
28.
29.
30.
31.
G. Herzberg, Spectra of Diatomic Molecules, 2nd ed. (Van Nostrand, New York, 1950).
32.
D. A. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976).
33.
U. Wilhelmsson and G. Nyman (unpublished).
34.
35.
R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity (Oxford University, Oxford, 1987).
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