Kinetics and product branching ratios of the reaction of (1)CH2 with H2 and D2

The Journal of Physical Chemistry. a
K L GannonLawrence B Harding

Abstract

The reactions of singlet methylene (a(1)A1 (1)CH2) with hydrogen and deuterium have been studied by experimental and theoretical techniques. The rate coefficients for the removal of singlet methylene with H2 (k1) and D2 (k2) have been measured from 195 to 798 K and are essentially temperature-independent with values of k1 = (10.48 +/- 0.32) x 10(-11) cm(3) molecule(-1) s(-1) and k2 = (5.98 +/- 0.34) x 10(-11) cm(3) molecule(-1) s(-1), where the errors represent 2sigma, giving a ratio of k1/k2 = 1.75 +/- 0.11. In the reaction with H2, singlet methylene can be removed by reaction giving CH3 + H or deactivated to ground-state triplet methylene. Direct measurement of the H atom product showed that the fraction of relaxation decreased from 0.3 at 195 K to essentially zero at 398 K. For the reaction with deuterium, either H or D may be eliminated. Experimentally, the H:D ratio was determined to be 1.8 +/- 0.5 over the range 195-398 K. Theoretically, the reaction kinetics has been predicted with variable reaction coordinate transition state theory and with rigid-body trajectory simulations employing various high-level, ab initio-determined potential energy surfaces. The magnitudes of the calculated rate coefficients are in agreement w...Continue Reading

References

Jan 1, 1996·Icarus·G R GladstoneY L Yung
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·Stephen J KlippensteinLawrence B Harding
Jul 13, 2006·The Journal of Physical Chemistry. a·Lawrence B HardingStephen J Klippenstein
Jun 1, 2007·The Journal of Physical Chemistry. a·Kelly L GannonPaul W Seakins
Aug 10, 2007·Physical Chemistry Chemical Physics : PCCP·Struan H RobertsonIan H Hillier
Aug 10, 2007·Physical Chemistry Chemical Physics : PCCP·Yuri GeorgievskiiStephen J Klippenstein
Jan 5, 2008·Physical Chemistry Chemical Physics : PCCP·Sally E TaylorDwayne E Heard

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Citations

Jan 24, 2012·The Journal of Physical Chemistry. a·Pei-Fang LeeNiann-Shiah Wang
Aug 21, 2012·The Journal of Physical Chemistry. a·Pei-Fang LeeNiann-Shiah Wang
May 12, 2009·The Journal of Chemical Physics·Rosana Collepardo-GuevaraDavid E Manolopoulos
Dec 2, 2009·The Journal of Chemical Physics·Tamás KovácsMichael J Pilling
Feb 19, 2010·Acta Crystallographica. Section A, Foundations of Crystallography·R J Dwayne MillerGerman Sciaini
Feb 28, 2013·Physical Chemistry Chemical Physics : PCCP·Robert J SalterPaul W Seakins
Dec 30, 2009·The Journal of Physical Chemistry. a·Lawrence B HardingStephen J Klippenstein
Jan 28, 2010·The Journal of Physical Chemistry. a·Tamás KovácsPaul W Seakins
Apr 14, 2010·The Journal of Physical Chemistry. a·Ku-We LuM C Lin
Oct 28, 2021·The Journal of Physical Chemistry. a·Mark A BlitzThomas H Speak

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