A theoretical study of three gas-phase reactions involving the production or loss of methane cations

2014 ◽  
Vol 16 (39) ◽  
pp. 21867-21875 ◽  
Author(s):  
Leonardo Baptista ◽  
Enio F. da Silveira
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Arrhenius Parameters ◽  
Multiconfigurational Methods

Three reactions paths involving methane cation were studied by multiconfigurational methods and the rate coefficients and Arrhenius parameters were obtained.

Theoretical Study of the Gas-Phase Reactions of Iodine Atoms (2P3/2) with H2, H2O, HI, and OH

2010 ◽  
Vol 114 (34) ◽  
pp. 9270-9288 ◽  
Author(s):  
Sébastien Canneaux ◽  
Bertrand Xerri ◽  
Florent Louis ◽  
Laurent Cantrel
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions

scholarly journals Experimental and computational kinetics investigations for the reactions of Cl atoms with series of unsaturated ketones in gas phase

2017 ◽  
Author(s):  
Siripina Vijayakumar ◽  
Avinash Kumar ◽  
Balla Rajakuma
Keyword(s):  
Gas Phase ◽  
State Theory ◽  
Rate Coefficients ◽  
Gas Phase Reactions ◽  
Temperature Dependent ◽  
Unsaturated Ketones ◽  
Temperature Range ◽  
Computational Calculations ◽  
Temperature Rate ◽  
Cl Atoms

Abstract. Temperature dependent rate coefficients for the gas phase reactions of Cl atoms with 4-hexen-3-one and 5-hexen-2-one were measured over the temperature range of 298–363 K relative to 1-pentene, 1,3-butadiene and isoprene. Gas Chromatography (GC) was used to measure the concentrations of the organics. The derived temperature dependent Arrhenius expressions are k4-hexen-3-one+Cl (298–363 K) = (2.82 ± 1.76)×10−12exp [(1556 ± 438)/T] cm3 molecule−1 s−1 and k5-hexen-2-one+Cl (298–363 K) = (4.6 ± 2.4)×10−11exp[(646 ± 171)/T] cm3 molecule−1 s−1. The corresponding room temperature rate coefficients are (5.54 ± 0.41)×10−10 cm3 molecule−1 s−1 and (4.00 ± 0.37)×10−10 cm3 molecule−1 s−1 for the reactions of Cl atoms with 4-hexen-3-one and 5-hexen-2-one respectively. To understand the mechanism of Cl atom reactions with unsaturated ketones, computational calculations were performed for the reactions of Cl atoms with 4-hexen-3-one, 5-hexen-2-one and 3-penten-2-one over the temperature range of 275–400 K using Canonical Variational Transition state theory (CVT) with Small Curvature Tunneling (SCT) in combination with CCSD(T)/6-31+G(d, p)//MP2/6-311++G(d, p) level of theory. Atmospheric implications, reaction mechanism and feasibility of the title reactions are discussed in this manuscript.

Gas-Phase Reactions of Nitronium Ions with Acetylene and Ethylene: An Experimental and Theoretical Study

2000 ◽  
Vol 6 (3) ◽  
pp. 537-544 ◽  
Author(s):  
Fernando Bernardi ◽  
Fulvio Cacace ◽  
Giulia de Petris ◽  
Federico Pepi ◽  
Ivan Rossi ◽  
...  
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions

scholarly journals Gas-Phase Reactions of OH with Methyl Amines in the Presence or Absence of Molecular Oxygen. An Experimental and Theoretical Study

2013 ◽  
Vol 117 (41) ◽  
pp. 10736-10745 ◽  
Author(s):  
L. Onel ◽  
L. Thonger ◽  
M. A. Blitz ◽  
P. W. Seakins ◽  
A. J. C. Bunkan ◽  
...  
Keyword(s):  
Gas Phase ◽  
Molecular Oxygen ◽  
Theoretical Study ◽  
Gas Phase Reactions

Gas-Phase Reactions between Diborane and Carbon Monoxide:  A Theoretical Study

2003 ◽  
Vol 107 (46) ◽  
pp. 9974-9983 ◽  
Author(s):  
Shao-Wen Hu ◽  
Yi Wang ◽  
Xiang-Yun Wang ◽  
Ti-Wei Chu ◽  
Xin-Qi Liu
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions

Gas-Phase Reactions between Silane and Ammonia:  A Theoretical Study

2003 ◽  
Vol 107 (43) ◽  
pp. 9189-9196 ◽  
Author(s):  
Shao-Wen Hu ◽  
Yi Wang ◽  
Xiang-Yun Wang ◽  
Ti-Wei Chu ◽  
Xin-Qi Liu
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Gas Phase Reactions
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