Temperature dependence of the rate of reaction of ethynyl radical with hydrogen

Farhat, S.; Morter, C. L.; Glass, G.

doi:10.1021/j100151a026

Cited by 45 publications

(76 citation statements)

References 6 publications

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“…[12][13][14] In support of the extensive reaction network modeling in multiple environments, rate constants have been measured for reactions of ethynyl radicals with various partners over a range of temperatures. [15][16][17][18][19][20][21][22][23][24][25] Following the astronomical observation of the ethynyl radical, 9 the gas-phase microwave spectrum was recorded and the molecular structure determined in the 1980's. [26][27][28] Prior to this, laboratory observations had been limited to work in low temperature matrices.…”

Section: Introductionmentioning

confidence: 99%

“…The acetylene pressure was high enough to make the estimated lifetime of C 2 H shorter than the microsecond detector response, and adding hydrogen would seemingly only decrease the lifetime by means of an additional reactive loss channel. 19,53,54 Clear spectroscopic evidence of the ν 3 fundamental of C 2 H was nevertheless obtained. For kinetic spectroscopy studies, vibronic relaxation prior to reaction is typically tested by varying the pressure or choice of an inert buffer to verify insensitivity of the observed reaction rates.…”

Section: Introductionmentioning

confidence: 99%

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The near-infrared spectrum of ethynyl radical

Hall

Sears

2016

J. Chem. Phys.

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Transient diode laser absorption spectroscopy has been used to measure three strong vibronic bands in the near infrared spectrum of the C 2 H, ethynyl, radical not previously observed in the gas phase. The radical was produced by ultraviolet excimer laser photolysis of either acetylene or (1,1,1)-trifluoropropyne in a slowly flowing sample of the precursor diluted in inert gas, and the spectral resolution was Doppler- (2004)), the vibronic character of these levels was also assigned. The observed states contain both X 2 Σ + and A 2 Π electronic character. Several local rotational level perturbations were observed in the excited states. Kinetic measurements of the time-evolution of the ground state populations following collisional relaxation and reactive loss of the radicals formed in a hot, nonthermal, population distribution were made using some of the strong rotational lines observed. The case of C 2 H may be a good place to investigate the behavior at intermediate pressures of inert colliders, where the competition between relaxation and reaction can be tuned and observed to compare with master equation models, rather than deliberately suppressed to measure thermal rate constants.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The near-infrared spectrum of ethynyl radical

Hall

Sears

2016

J. Chem. Phys.

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“…Many reactions using supported coin metals represented by Au nanoparticles as catalysts have been reported, including the combustion of hydrocarbons [7][8][9][10]. C 2 H radical is one of the important reactive intermediates in hydrocarbon combustion processes [11][12][13][14]. So investigating the interaction of silver clusters with C 2 H radical is valuable for understanding the remarkable catalytic effects discovered for silver nanoparticles [15][16][17].…”

Section: Introductionmentioning

confidence: 99%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

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The interaction between C 2 H radical and silver clusters Ag n 0/-(n=1-4) has been studied based on a systematic density functional theory (DFT) investigation. The DFT calculated results show that C 2 H radical inclines to interact with silver clusters Ag n 0/-(n =1-4) as an integrity in the most stable structures of C 2 HAg n 0/-(n=1-4) rather than being divided by Ag n clusters. The Ag n 0/-(n =1-4) clusters remain their structural integrities as units in the ground states of C 2 HAg n 0/-(n=1-4). Detailed natural resonance theory (NRT) and natural bond order analyses show that the interaction between the C 2 H radical and the Ag n 0/-(n =1-4) in the most stable structures of C 2 HAg n 0/-(n = 1-4) are mainly ionic. Compared with that of C 2 H radical and the Au n 0/-(n = 1-4), the electronic component in C 2 HAg n 0/-(n = 1-4) increased due to the strong relativistic effects of Au. The stretching vibrational frequencies of C≡C and C-H in the ground states of C 2 HAg n 0/-(n =1-4) occur red shifts compared with those of the C 2 H radical due to the interaction between the Ag n 0/-clusters and C2H radical. The photoelectron spectra (PES) of the most stable structures of C 2 HAg n 0/-(n=1-4) have been simulated to facilitate their future experimental characterizations.

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“…The C 2 H + H 2 M C 2 H 2 + H reaction has been extensively studied in the past few decades. Experimentally, the rate constants have been measured with various methods over wide temperature range of 178-4650 K [4][5][6][7][8][9][10][11][12][13][14][15][16][17]. Theoretically, the ab initio calculations have been carried out by a few groups [18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

“…Second, on the basis of the stationary point properties of the ab initio data as well as the experimental results, the barrier height of the WB PES is reduced to a reasonable value, and then the MWB PES will be obtained. And finally, the rate constants based on the MWB PES and the ab initio data in the present work will be calculated and compared with the experimental results [4][5][6][7][8][9][10][11][12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%