Coordinate of the recombination reaction of hydroxyl radicals

被引：0

作者：

Koval'chuk E.P. ^{[1
]}

Zimenkovskii B.S. ^{[1
]}

Klenina E.V. ^{[1
]}

机构：

[1] L'vov State Medical University, 69 Pekarskaya ul.

来源：

Theoretical and Experimental Chemistry | 1998年 / 34卷 / 2期

关键词：

Potential Energy; Saddle Point; Reaction Complex; Recombination Reaction; Saddle Point Theorem;

D O I：

10.1007/BF02764436

中图分类号：

学科分类号：

摘要：

The MNDO semiempirical method was used to calculate the hypersurface of the recombination reaction of hydroxyl radicals, the distance between the reactants being varied in the range 0.8-3.2 Ȧ, and the angle of incidence in the range 0-180°. It was found that the reaction takes place in the absence of any appreciable potential barrier. On a time scale of O-120 fsec, there was observed a double oscillation of the kinetic energy of the colliding particles (25 kJ/mole) and of the potential energy, which was taken as the energy of the saddle point (-159.93 kJ/mole) in the reaction complex during a single collision (10-13 sec). © 1998 Plenum Publishing Corporation.

引用

页码：103 / 107

页数：4

共 50 条

[1] Reaction coordinate of hydroxide radicals recombination
Kovalchuk, EP
Zymenkovsky, BS
Klenina, OV
[J]. TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA, 1998, 34 (02): : 113 - 117
[2] Kinetics and mechanism of the reaction of recombination of vinyl and hydroxyl radicals
Knyazev, Vadim D.
[J]. CHEMICAL PHYSICS LETTERS, 2017, 685 : 165 - 170
[3] The reaction of acetylene with hydroxyl radicals
Senosiain, JP
Klippenstein, SJ
Miller, JA
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (27): : 6045 - 6055
[4] Kinetics of the Gas-Phase Recombination Reaction of Hydroxyl Radicals to Form Hydrogen Peroxide
Selllevag, Stig R.
Georgievskii, Yuri
Miller, James A.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (16): : 4457 - 4467
[5] Comment on "The reaction of acetylene with hydroxyl radicals"
Kaiser, EW
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (51): : 12064 - 12064
[6] Reaction of ozone and hydroxyl radicals with serine
Lacheur, Richard M. Le
Glaze, William H.
[J]. Environmental Science and Technology, 1996, 30 (04):
[7] SYNTHESES WITH HELP OF FREE HYDROXYL RADICALS .3. REACTION OF ALKYL ACETATES WITH HYDROXYL RADICALS
RAZUVAEV, GA
BOGUSLAVSKAYA, LS
[J]. JOURNAL OF GENERAL CHEMISTRY USSR, 1962, 32 (07): : 2288 - &
[8] THE RECOMBINATION OF HYDROGEN ATOMS AND HYDROXYL RADICALS IN HYDROGEN FLAME GASES
BULEWICZ, EM
SUGDEN, TM
[J]. TRANSACTIONS OF THE FARADAY SOCIETY, 1958, 54 (12): : 1855 - 1860
[9] Rates of reaction for cyclopropane and difluoromethoxydifluoromethane with hydroxyl radicals
Wilson, EW
Sawyer, AA
Sawyer, HA
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (09): : 1445 - 1448
[10] Mechanism for the reaction of hydroxyl radicals with dimethyl disulfide
Butkovskaya, NI
Setser, DW
[J]. CHEMICAL PHYSICS LETTERS, 1999, 312 (01) : 37 - 44

← 1 2 3 4 5 →