TY - JOUR
T1 - Rate constant for the NH 3 + NO 2 → NH 2 + HONO reaction
T2 - Comparison of kinetically modeled and predicted results
AU - Grant Thaxton, A.
AU - Hsu, C. C.
AU - Lin, Ming-Chang
PY - 1997/12/1
Y1 - 1997/12/1
N2 -
The rate constant for the NH
3
+ NO
2
⇌ NH
2
+ MONO reaction (1) has been kinetically modeled by using the photometrically measured NO
2
decay rates available in the literature. The rates of NO
2
decay were found to be strongly dependent on reaction (1) and, to a significant extent, on the secondary reactions of NH
2
with NO
x
and the decomposition of HONO formed in the initiation reaction. These secondary reactions lower the values of k
1
determined directly from the experiments. Kinetic modeling of the initial rates of NO
2
decay computed from the reported rate equation, - d[NO
2
]/dt = k
1
[NH
3
][NO
2
] based on the conditions employed led to the following expression: k
1
= 10
11.39
±
0.16
e
-(12620 ± 240)/T
cm
3
mole
-1
s
-1
This result agrees closely with the values predicted by ab initio MO [G2M//B3LYP/6-311G(d,p)] and TST calculations.
AB -
The rate constant for the NH
3
+ NO
2
⇌ NH
2
+ MONO reaction (1) has been kinetically modeled by using the photometrically measured NO
2
decay rates available in the literature. The rates of NO
2
decay were found to be strongly dependent on reaction (1) and, to a significant extent, on the secondary reactions of NH
2
with NO
x
and the decomposition of HONO formed in the initiation reaction. These secondary reactions lower the values of k
1
determined directly from the experiments. Kinetic modeling of the initial rates of NO
2
decay computed from the reported rate equation, - d[NO
2
]/dt = k
1
[NH
3
][NO
2
] based on the conditions employed led to the following expression: k
1
= 10
11.39
±
0.16
e
-(12620 ± 240)/T
cm
3
mole
-1
s
-1
This result agrees closely with the values predicted by ab initio MO [G2M//B3LYP/6-311G(d,p)] and TST calculations.
UR - http://www.scopus.com/inward/record.url?scp=0031124716&partnerID=8YFLogxK
U2 - 10.1002/(SICI)1097-4601(1997)29:4<245::AID-KIN2>3.0.CO;2-U
DO - 10.1002/(SICI)1097-4601(1997)29:4<245::AID-KIN2>3.0.CO;2-U
M3 - Article
AN - SCOPUS:0031124716
SN - 0538-8066
VL - 29
SP - 245
EP - 251
JO - International Journal of Chemical Kinetics
JF - International Journal of Chemical Kinetics
IS - 4
ER -