Accurate quantum mechanical calculation of thermally averaged reaction rate constants for polyatomic systems

Nancy Makri

doi:10.1063/1.460557

Accurate quantum mechanical calculation of thermally averaged reaction rate constants for polyatomic systems

The Journal of Chemical Physics ◽

10.1063/1.460557 ◽

1991 ◽

Vol 94 (7) ◽

pp. 4949-4958 ◽

Cited By ~ 25

Author(s):

Nancy Makri

Keyword(s):

Rate Constants ◽

Reaction Rate ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Reaction Rate Constants ◽

Polyatomic Systems

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Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, andJ-shifting results

The Journal of Chemical Physics ◽

10.1063/1.1565108 ◽

2003 ◽

Vol 118 (18) ◽

pp. 8261-8267 ◽

Cited By ~ 53

Author(s):

Fermı́n Huarte-Larrañaga ◽

Uwe Manthe

Keyword(s):

Reaction Rate ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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Comparison of quantum mechanical and quasi-classical calculations of collinear reaction rate constants for the H+Cl2 and D+Cl2 systems

Chemical Physics ◽

10.1016/s0301-0104(76)80008-0 ◽

1976 ◽

Vol 17 (4) ◽

pp. 443-449 ◽

Cited By ~ 32

Author(s):

H. Essén ◽

G.D. Billing ◽

M. Baer

Keyword(s):

Rate Constants ◽

Reaction Rate ◽

Quantum Mechanical ◽

Reaction Rate Constants

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Quantum mechanical reaction rate constants by vibrational configuration interaction: The OH + H2->H2O + H reaction as a function of temperature

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.0408048102 ◽

2005 ◽

Vol 102 (19) ◽

pp. 6744-6749 ◽

Cited By ~ 14

Author(s):

A. Chakraborty ◽

D. G. Truhlar

Keyword(s):

Configuration Interaction ◽

Rate Constants ◽

Reaction Rate ◽

Quantum Mechanical ◽

Reaction Rate Constants

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Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations: Barrier crossing in an asymmetrical double-well

Israel Journal of Chemistry ◽

10.1560/46pr-4lgf-ehny-ndhl ◽

2002 ◽

Vol 42 (2-3) ◽

pp. 225-236 ◽

Cited By ~ 6

Author(s):

Irina Navrotskaya ◽

Qiang Shi ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Reaction Rate ◽

Quantum Mechanical ◽

Barrier Crossing ◽

Reaction Rate Constants ◽

Dynamics Simulations

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Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants

The Journal of Chemical Physics ◽

10.1063/1.1682181 ◽

1974 ◽

Vol 61 (5) ◽

pp. 1823-1834 ◽

Cited By ~ 526

Author(s):

William H. Miller

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Quantum Mechanical ◽

Reaction Rate Constants ◽

Semiclassical Model ◽

Mechanical Transition

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Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1412870 ◽

2001 ◽

Vol 115 (20) ◽

pp. 9209-9222 ◽

Cited By ~ 71

Author(s):

Eitan Geva ◽

Qiang Shi ◽

Gregory A. Voth

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Rate Constants ◽

Reaction Rate ◽

Quantum Mechanical ◽

Reaction Rate Constants ◽

Dynamics Simulations

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Cross Sections and Rate-Constants for the F + X2(.nu.=0,j) .fwdarw. XF + X; X = H, D Reactions: A Three-Dimensional Quantum Mechanical Calculation

The Journal of Physical Chemistry ◽

10.1021/j100045a007 ◽

1995 ◽

Vol 99 (45) ◽

pp. 16523-16526 ◽

Cited By ~ 19

Author(s):

Efrat Rosenman ◽

Sipora Hochman-Kowal ◽

Avigdor Persky ◽

Michael Baer

Keyword(s):

Cross Sections ◽

Rate Constants ◽

Three Dimensional ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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Use of riboflavin as a standard solute for estimating H-atom reaction rate constants by competition kinetic method

Radiation Physics and Chemistry (1977) ◽

10.1016/0146-5724(84)90149-3 ◽

1984 ◽

Vol 23 (5) ◽

pp. 495-497 ◽

Cited By ~ 2

Author(s):

Kamal Kishore ◽

P.N. Moorthy ◽

K.N. Rao

Keyword(s):

Rate Constants ◽

Reaction Rate ◽

Kinetic Method ◽

Reaction Rate Constants

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Measurement of the OH Reaction Rate Constants for CF3CH2OH, CF3CF2CH2OH, and CF3CH(OH)CF3

The Journal of Physical Chemistry A ◽

10.1021/jp983961x ◽

1999 ◽

Vol 103 (15) ◽

pp. 2664-2672 ◽

Cited By ~ 43

Author(s):

Kazuaki Tokuhashi ◽

Hidekazu Nagai ◽

Akifumi Takahashi ◽

Masahiro Kaise ◽

Shigeo Kondo ◽

...

Keyword(s):

Rate Constants ◽

Reaction Rate ◽

Reaction Rate Constants

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Quantum‐mechanical calculation of three‐dimensional atom–diatom collisions in the presence of intense laser radiation

The Journal of Chemical Physics ◽

10.1063/1.438497 ◽

1979 ◽

Vol 71 (4) ◽

pp. 1543-1549 ◽

Cited By ~ 4

Author(s):

Paul L. DeVries ◽

Thomas F. George

Keyword(s):

Laser Radiation ◽

Three Dimensional ◽

Quantum Mechanical Calculation ◽

Intense Laser ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Intense Laser Radiation

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