Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

Computer Physics Communications ◽

10.1016/j.cpc.2020.107457 ◽

2020 ◽

Vol 256 ◽

pp. 107457

Author(s):

David Ferro-Costas ◽

Donald G. Truhlar ◽

Antonio Fernández-Ramos

Keyword(s):

Chemical Kinetics ◽

Rate Constant ◽

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 ◽

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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Extraction of rate constant distributions from heterogeneous chemical kinetics

Journal of the Chemical Society Faraday Transactions 1 Physical Chemistry in Condensed Phases ◽

10.1039/f19807602065 ◽

1980 ◽

Vol 76 (0) ◽

pp. 2065 ◽

Author(s):

Kevin F. Scott

Keyword(s):

Chemical Kinetics ◽

Rate Constant ◽

Heterogeneous Chemical

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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 ◽

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 ◽

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 ◽

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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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 ◽

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 ◽

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 ◽

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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Rydberg gas theory of a glow discharge plasma: II. Electrode kinetics (probe theory) and the thermal rate constant for Symmetrical charge transfer involving Rydberg atoms of Ar

Physical Chemistry Chemical Physics ◽

10.1039/b918081h ◽

2010 ◽

Vol 12 (15) ◽

pp. 3718 ◽

Author(s):

Rod S. Mason

Keyword(s):

Charge Transfer ◽

Glow Discharge ◽

Rate Constant ◽

Rydberg Atoms ◽

Discharge Plasma ◽

Glow Discharge Plasma ◽

Electrode Kinetics ◽

Rydberg Gas ◽

Thermal Rate Constant

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A quasiclassical trajectory calculation to compute the reaction cross section and thermal rate constant for the cesium exchange reaction 133CsI + 135Cs → 133Cs + I135Cs

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2019.01.008 ◽

2019 ◽

Vol 1150 ◽

pp. 40-48

Author(s):

Takanori Kobayashi ◽

Leo Matsuoka ◽

Keiichi Yokoyama

Keyword(s):

Exchange Reaction ◽

Cross Section ◽

Rate Constant ◽

Reaction Cross Section ◽

Reaction Cross ◽

Trajectory Calculation ◽

Quasiclassical Trajectory Calculation ◽

Thermal Rate Constant

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