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Journal ArticleDOI

Absolute rate of the reaction of Cl(2P) with methane from 200–500 K

15 Mar 1977-Journal of Chemical Physics (AIP Publishing)-Vol. 66, Iss: 6, pp 2690-2695
TL;DR: In this paper, the rate constants for the reaction of atomic chlorine with methane have been measured from 200-500K using the flash photolysis-resonance fluorescence technique, and the results from fourteen equally spaced experimental determinations are plotted in Arrhenius form a definite curvature.
Abstract: Rate constants for the reaction of atomic chlorine with methane have been measured from 200-500K using the flash photolysis-resonance fluorescence technique. When the results from fourteen equally spaced experimental determinations are plotted in Arrhenius form a definite curvature is noted. The results are compared to previous work and are theoretically discussed.

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X-691-76-240
PREPRINT
4,,
ABSOLUTE RATE OF THE REACTION
OF C
1
(
2
P) WITH METHANE
FROM 200-500K
(NASA-TM-X-71221)
ABSOLUTE RATE OF THE
N77-11136
REACTIGN OF C L(2P) WITH METHANE FROM
200-500 K (NASA)
25 g HC A02/MF A01
CSCL 07D
"Inclas
G3/23 55739
D. A. WHYTOCK
J. H. LEE
3
J. V. MICHAEL
W. A. PAYNE
L. J. STIEF
^.
DEC 1976,
RECEIVED+'
NASA
OCTOBER 1976
`'
s^
EWIUIT
INPUT BRANCH \
1
^^yh
GODDARD SPACE FLIGHT CENTER
GREENBELT, MARYLAND
I
i

ABSOLUTE 2ATE OF THE REACTION OF' :;L(2P)
WITH METHANE FROM 2,j0-500K
.
I
Do A. Whytock
Department of Chemistry
University of Essex
Colchester, Essex
and
Jo Ho Lee**, J. V. Michael***,
W. A.
Payne and Lo Jo Stief
Astrochemistry Branch
Laboratory for Extraterrestrial Physics
NASA/Goddard Space Flight Center
Grec nbelt, Y-ryla nd 20771
*On leave 1975--76 at Catholic University of America,
Washington, D.C. 27017
**NAS/NRC Resident Research Associate
***NAS/NRC Senior Resident Research Associate

+Al G
k
i
-
.F
12
Rate Constants for the reaction of atomic chlorine
with methane have been measured from 200-500K using the
I
flash photolysis-resonance fluorescence technique. When
the results from fourteen equally spaced experimental
ttt]]]
determinations are plotted 'n Arrhenius form a definite
curvature is noted. The results are best represented by
16.34
1
--
the least squares equation, k = (5.44 + 4.08) x 10
-i9
T
(2.50 + 0.21) exp (-608+62/T) cm molecule
-1
s
-1
,
The
results are compared to previous work and are theoretically
discussed.
P!

INTRODUCTION
Rate constants for the reaction of chlorine atoms with
hydrogenous species are of great current interest due to the
potential importance of such reactions in determining the
rate of ozone depletion in the earth's ^rratosphere
l
. Thus,
termination of C
,
^, atom chains in the stratosphere can occur
via
C't + RH --) HC-f, + R
(1)
which woald result, at least temporarily, in the destruction
of CL atoms and interruption of the Ct,-CZO chain which
destroys ozone. The reaction of CZ atoms with CH
4
is of
particular importance in this respect because of its
abundance in the stracospherel,
Until very recently, only three direct studies had
been made of the rate constant for the reaction
Ct
Davis, Braun and Ba„s2
x 10
-13
cm molecule-1
resonance fluorescence
+ CH
4
- HCl + CH
3
(2)
reported a value of k
2
= (1,5+0.'-)
S
-1
at 298K using the flash photolysis-
(FP-RF) technique. Clyne and Walker
A
4
measured k
2
using a discharge flow - :Hass spectrometric
(DF-MS) technique and obtained k
2
= (5,08+0.53) x 10-11
exp(-1790+40/T)
em
molecule-1 s
-1
from 300-686K, while
1
s,

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Abstract: We present direct ab initio dynamics studies of thermal and vibrational‐state selected rates of the hydrogen abstraction CH4 +Cl↔CH3+HCl reaction. Rate constants were calculated within the canonical variational transition state theory formalism augmented by multidimensional semiclassical tunneling corrections. A vibrational diabatic model was used for vibrational‐state selected rate calculations, particularly for exciting the CH4 symmetric stretching and umbrella bending modes. The potential energy information was calculated by a combined density functional and molecular orbital approach. Becke’s half‐and‐half (BH&H) nonlocal exchange and Lee–Yang–Parr (LYP) nonlocal correlation functionals (BH&HLYP) were used with the 6‐311G(d,p) basis set for determining structures and frequencies at the stationary points and along the minimum energy path (MEP). Energetics information was further improved by a series of single point spin‐projected fourth‐order Mo/ller–Plesset perturbation theory (PMP4(SDTQ)) calculation...

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TL;DR: In this article, a new potential energy surface for the gas-phase reaction Cl+CH4→HCl+CH3 was reported, which is based on the analytical function of Jordan and Gilbert for the analog reaction H+CH 4→H2+CH 3, and calibrated by using the experimental thermal rate coefficients and kinetic isotope effects.
Abstract: A new potential energy surface is reported for the gas-phase reaction Cl+CH4→HCl+CH3. It is based on the analytical function of Jordan and Gilbert for the analog reaction H+CH4→H2+CH3, and it is calibrated by using the experimental thermal rate coefficients and kinetic isotope effects. The forward and reverse thermal rate coefficients were calculated using variational transition state theory with semiclassical transmission coefficients over a wide temperature range, 200–2500 K. This surface is also used to analyze dynamical features, such as reaction-path curvature, the coupling between the reaction coordinate and vibrational modes, and the effect of vibrational excitation on the rate coefficients. We find that excitation of C–H stretching modes and Cl–H stretching modes enhances the rate of both the forward and the reverse reactions, and excitation of the lowest frequency bending mode in the CH4 reactant also enhances the rate coefficient for the forward reaction. However, the vibrational excitation of t...

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TL;DR: In this paper, the absolute rate coefficients for the reactions of a chlorine atom with methane and ethane between 292 and 800 K and with propane between 6 and 700 K were determined using the laser photolysis/co...
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TL;DR: In this paper, the rate constants for the reaction of N(4S) with NO have been measured from 196-400 K with two independent techniques both which utilize resonance fluoresence detection for temporal analysis of N (4S).
Abstract: Rate constants for the reaction of N(4S) with NO have been measured from 196–400 K with two independent techniques both which utilize resonance fluoresence detection for temporal analysis of N(4S). The reaction has been studied at 196, 297, and 370 K by the discharge flow‐resonance fluorescence technique (DF‐RF) and the measured rate constant is best represented by the temperature independent value of (2.7±0.4) ×10−11 cm3 molecule−1 s−1. The technique of flash photolysis‐resonance fluorescence (FP‐RF) has been used to study the reaction at 233, 298, and 400 K, and the results are best represented by the temperature independent value of (4.0±0.2) ×10−11 cm3 molecule−1 s−1. Combination of the results suggests a value of (3.4±0.9) ×10−11 cm3 molecule−1 s−1 between 196–400 K. In this work discrimination between O(3P) atom and N(4S) atom fluorescence was necessary, and this was accomplished by inclusion of an O atom resonance line filtering section as an integral part of the resonance lamp. The suggested value for the rate constant is combined with a statistical mechanical evaluation of the equilibrium constant for N(4S)+NO=N2+O(3P) to give a revised estimate for the rate constant of the back reaction. The back reaction is important in the Zeldovich mechanism for thermal production of NO in combustion systems. The rate constant is also theoretically discussed in terms of collision theory.

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TL;DR: In this article, the second and fourth order Mo/ller-Plesset perturbation theory, scaled electron correlation, and several basis sets for the reaction Cl+CH4→CH3+HCl were used to obtain accurate barrier heights and vibrational frequencies.
Abstract: We have carried out ab initio calculations using second‐ and fourth‐order Mo/ller–Plesset perturbation theory, scaled electron correlation, and several basis sets for the reaction Cl+CH4→CH3+HCl. We found that including electron correlation is essential for obtaining accurate barrier heights and vibrational frequencies. Furthermore, scaling the correlation energy further improves the barrier height predictions provided that the basis set being used is correlation balanced for both bonds involved in the reaction. Geometries and transition state frequencies calculated at the MP2 and MP‐SAC2 levels with the most extensive and best balanced basis set are in good agreement with one another for all bound modes, but the unbound‐mode frequency changes by 214i cm−1.

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References
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TL;DR: In this article, the photoprocesses of atmospheric chlorofluoromethanes, including their ultimate sinks, are studied. Butt et al. present a detailed study of the photodissociation process of chlorofluromethane.
Abstract: A study is presented on the photoprocesses of atmospheric chlorofluoromethanes, including their ultimate sinks. Topics covered include: current inventories of atmospheric trichlorofluoromethane and dichlorodifluoromethane, absorption cross-sections for photodissociation of chlorofluoromethanes, mechanisms and quantum yields for photodissociation of CF/sub 2/Cl/sub 2/ and CFCl/sub 3/, solar irradiation flux versus wavelength and altitude, atmospheric diffusion models, chain reactions in the ozone layer, the chloroxyl chains for decomposition of O/sub 3/, abstraction reactions by thermal chlorine atoms, release of Cl atoms by hydroxyl radical attack on hydrogen chloride, methane concentrations at 50 km, rate constants for ClO/sub x/ reactions with O/sub 3/ and oxygen atoms, chain terminating reactions, the importance of symmetrical dioxychloride in the stratosphere, fluorine atom chains, possible removal of chlorofluoromethanes by electron capture and/or ionic reaction, possible chlorofluoromethane removal by reaction with singlet oxygen, hydrolysis of chlorofluoromethanes, possible reactions of chlorofluoromethanes with aerosol particles in the stratosphere, calculated O/sub 3/ depletion by chlorine-containing species, multi-dimensional calculations, feedback in the ozone depletion calculation, increased odd oxygen production with O/sub 3/ depletion, time delay effects in the appearance of O/sub 3/ depletion, time concentration patterns with a one year stepfunction injection of CF/sub 2/Cl/sub 2/ and for several hypothetical models of chlorofluoromethane releasemore » stratospheric concentrations from CF/sub 2/Cl/sub 2/ injected by 1975, estimates of consequences for two different manufacturing patterns for CF/sub 2/Cl/sub 2/ between 1975 and 1990, current stratospheric levels of chlorine-containing compounds, possible biological and climatological effects of stratospheric O/sub 3/ depletion, and observable trends in the average O/sub 3/ concentration of the atmosphere.« less

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TL;DR: In this paper, a flash photolysis coupled with time resolved detection of H via resonance fluorescence has been used to obtain absolute rate parameters for the reaction of atomic hydrogen with acetylene.
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TL;DR: The absolute rate constants have been measured for several gas-phase chlorine atom-molecule reactions at 25°C by resonance fluorescence as mentioned in this paper, and conditions under which no competing side reaction occurs were established and the reported rate constants were measured under these conditions.
Abstract: The absolute rate constants have been measured for several gas-phase chlorine atom-molecule reactions at 25°C by resonance fluorescence. These reactions and their corresponding rate constants in units of cm3 mole−1 sec−1 are: The effects of varying the substrate pressure, total pressure, light intensity and chlorine-atom source on the value of the bimolecular rate constants have been investigated for all these reactions. Conditions under which no competing side reaction occurs were established and the reported rate constants were measured under these conditions. For reactions (2), (5), (6), (7), and 8, there is a discrepancy of a factor of two between the rate constants measured in this work and values in the literature; it is suggested that this is due to an error in the previously measured value of k/k upon which the relative measurements in the literature ultimately depend.

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TL;DR: In this article, the rates of reactions of Cl2P atoms with methane, and with a series of substituted methanes, have been measured using mass spectrometric analysis of molecular reactant consumption in the presence of excess Cl atoms, with pseudo first order kinetic analysis; this approach minimizes secondary reactions and the problem of reaction stoichiometries.
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