Variational RRKM theory calculation of thermal rate constant for carbon—hydrogen bond fission reaction of nitro benzene

Afshin Taghva Manesh; Zabi alah Heidarnezhad; Nasrin Masnabadi

doi:10.1134/s0036024413070376

Variational RRKM theory calculation of thermal rate constant for carbon—hydrogen bond fission reaction of nitro benzene

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024413070376 ◽

2013 ◽

Vol 87 (7) ◽

pp. 1175-1179 ◽

Cited By ~ 1

Author(s):

Afshin Taghva Manesh ◽

Zabi alah Heidarnezhad ◽

Nasrin Masnabadi

Keyword(s):

Hydrogen Bond ◽

Rate Constant ◽

Fission Reaction ◽

Rrkm Theory ◽

Theory Calculation ◽

Thermal Rate Constant ◽

Nitro Benzene

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Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2013.01.010 ◽

2017 ◽

Vol 10 ◽

pp. S1055-S1058

Author(s):

Afshin Taghva Manesh ◽

Reza Solhnejad

Keyword(s):

Rate Constant ◽

Fission Reaction ◽

Rrkm Calculation ◽

Thermal Rate Constant

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Quantum calculation of transition probabilities, cross sections and thermal rate constant for the H++LiH(v,j) inelastic scattering

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.03.019 ◽

2006 ◽

Vol 765 (1-3) ◽

pp. 115-120 ◽

Cited By ~ 7

Author(s):

Sinan Akpinar ◽

Fahrettin Gogtas

Keyword(s):

Inelastic Scattering ◽

Rate Constant ◽

Cross Sections ◽

Transition Probabilities ◽

Quantum Calculation ◽

Thermal Rate Constant

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Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00998-7 ◽

1999 ◽

Vol 313 (3-4) ◽

pp. 647-654 ◽

Cited By ~ 60

Author(s):

Uwe Manthe ◽

Wensheng Bian ◽

Hans-Joachim Werner

Keyword(s):

Rate Constant ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Thermal Rate Constant

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Erratum: “Quantum wave-packet dynamics of H+HLi scattering: Reaction cross section and thermal rate constant” [J. Chem. Phys. 121, 7681 (2004)]

The Journal of Chemical Physics ◽

10.1063/1.1836761 ◽

2005 ◽

Vol 122 (2) ◽

pp. 029902 ◽

Cited By ~ 3

Author(s):

R. Padmanaban ◽

S. Mahapatra

Keyword(s):

Wave Packet ◽

Cross Section ◽

Rate Constant ◽

Reaction Cross Section ◽

Chem Phys ◽

Reaction Cross ◽

Wave Packet Dynamics ◽

Quantum Wave ◽

Thermal Rate Constant

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Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

Variational Transition State

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A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant

Journal of the American Chemical Society ◽

10.1021/ja00165a013 ◽

1990 ◽

Vol 112 (9) ◽

pp. 3338-3347 ◽

Cited By ~ 58

Author(s):

Susan C. Tucker ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Rate Constant ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Variational Transition State Theory ◽

Body Potential ◽

Theory Calculation

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Direct quantum mechanical calculation of the F+H2→HF+H thermal rate constant

Chemical Physics ◽

10.1016/j.chemphys.2008.03.030 ◽

2008 ◽

Vol 351 (1-3) ◽

pp. 65-71 ◽

Cited By ~ 4

Author(s):

Marc Moix ◽

Fermín Huarte-Larrañaga

Keyword(s):

Rate Constant ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Thermal Rate Constant

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The thermal rate constant of elementary reactions: Does specificity of energy disposal require a concomitant lowering of its magnitude?

Chemical Physics Letters ◽

10.1016/0009-2614(78)85249-x ◽

1978 ◽

Vol 54 (3) ◽

pp. 407-410 ◽

Cited By ~ 11

Author(s):

F Kaufman ◽

R.D Levine

Keyword(s):

Rate Constant ◽

Elementary Reactions ◽

Thermal Rate Constant

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Thermal Rate Constant and Branching Ratio for CN + HD → HCN/DCN + D/H fromT= 293 to 375 K

The Journal of Physical Chemistry A ◽

10.1021/jp982391y ◽

1998 ◽

Vol 102 (39) ◽

pp. 7653-7661 ◽

Cited By ~ 9

Author(s):

G. He ◽

I. Tokue ◽

Lawrence B. Harding ◽

R. Glen Macdonald

Keyword(s):

Rate Constant ◽

Branching Ratio ◽

Thermal Rate Constant

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Ab initiotransition state theory calculation of the rate constant for the hydrogen abstraction reaction H2O2+H→H2+HO2

The Journal of Chemical Physics ◽

10.1063/1.1527920 ◽

2003 ◽

Vol 118 (3) ◽

pp. 1189-1195 ◽

Cited By ~ 11

Author(s):

Y. Tarchouna ◽

M. Bahri ◽

N. Jaı̈dane ◽

Z. Ben Lakhdar ◽

J. P. Flament

Keyword(s):

Rate Constant ◽

Hydrogen Abstraction ◽

State Theory ◽

Abstraction Reaction ◽

Theory Calculation ◽

Hydrogen Abstraction Reaction

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