Temperature dependence of the rate constant of ionic analogs of H + H2 → H2 + H reaction by quantum instanton method

2011 ◽  
Vol 112 (4) ◽  
pp. 1107-1113 ◽  
Author(s):  
Marcin Buchowiecki
Keyword(s):  
Temperature Dependence ◽  
Rate Constant ◽  
Quantum Instanton

THE RATE CONSTANT OF THE O(3P) + HCl → OH + Cl REACTION WITHIN QUANTUM INSTANTON APPROXIMATION

2012 ◽  
Vol 11 (01) ◽  
pp. 143-153 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Temperature Dependence ◽  
Exchange Reaction ◽  
Rate Constant ◽  
Present Method ◽  
Hydrogen Exchange ◽  
Energy Surface ◽  
Arrhenius Plot ◽  
Quantum Instanton

Temperature dependence of the rate constant of the O (3 P ) + HCl → OH + Cl reaction was calculated for 200–700 K range within the quantum instanton approximation using the 3A″ potential energy surface. Curvature of the Arrhenius plot arising from quantum effects in the hydrogen exchange reaction was observed. Results of the present method were found to significantly improve upon those obtained within the ICVT/μOMT method. The errors pertaining to the present method were estimated.

Radiolysis studies on the corrosion inhibitors 1 -hexyn-3-ol, cinnamonitrile, and 1,3-diethyl-2-thiourea

1995 ◽  
Vol 73 (12) ◽  
pp. 2137-2142 ◽  
Author(s):  
A.J. Elliot ◽  
M.P. Chenier ◽  
D.C. Ouellette
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radical ◽  
Temperature Dependence ◽  
Rate Constant ◽  
Rate Constants ◽  
Corrosion Inhibitors ◽  
Hydrated Electron

In this publication we report: (i) the rate constants for reaction of the hydrated electron with 1-hexyn-3-ol ((8.6 ± 0.3) × 108 dm3 mol−1 s−1 at 18 °C), cinnamonitrile ((2.3 ± 0.2) × 1010 dm3 mol−1 s−1 at 20 °C), and 1,3-diethyl-2-thiourea ((3.5 ± 0.3) × 108 dm3 mol−1 s−1 at 22 °C). For cinnamonitrile and diethylthiourea, the temperature dependence up to 200 °C and 150 °C, respectively, is also reported; (ii) the rate constants for the reaction of the hydroxyl radical with 1-hexyn-3-ol ((5.5 ± 0.5) × 109 dm3 mol−1 s−1 at 20 °C), cinnamonitrile ((9.2 ± 0.3) × 109 dm3 mol−1 s−1 at 21 °C), and diethylthiourea ((8.0 ± 0.8) × 108 dm3 mol−1 s−1 at 22 °C). For cinnamonitrile, the temperature dependence up to 200 °C is also reported; (iii) the rate constant for the hydrogen atom reacting with 1-hexyn-3-ol ((4.3 ± 0.4) × 109 dm3 mol−1 s−1 at 20 °C). Keywords: radiolysis, corrosion inhibitors, rate constants.

Temperature dependence of the O+I(P21/2)→O+I(P23/2) quenching rate constant

2009 ◽  
Vol 105 (9) ◽  
pp. 094911 ◽  
Author(s):  
Pavel A. Mikheyev ◽  
David J. Postell ◽  
Michael C. Heaven
Keyword(s):  
Temperature Dependence ◽  
Rate Constant ◽  
Quenching Rate ◽  
Quenching Rate Constant
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