Direct ab initio dynamics calculations for rates and the kinetic isotope effects of multiproton transfer in ClONO2+HCl→HNO3+Cl2 reactions with water clusters: Breakdown of the rule of the geometric mean

Kikyung Nam; Yongho Kim

doi:10.1063/1.3113662

Direct ab initio dynamics calculations for rates and the kinetic isotope effects of multiproton transfer in ClONO2+HCl→HNO3+Cl2 reactions with water clusters: Breakdown of the rule of the geometric mean

The Journal of Chemical Physics ◽

10.1063/1.3113662 ◽

2009 ◽

Vol 130 (14) ◽

pp. 144310 ◽

Cited By ~ 7

Author(s):

Kikyung Nam ◽

Yongho Kim

Keyword(s):

Ab Initio ◽

Water Clusters ◽

Isotope Effects ◽

Geometric Mean ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Cited By ~ 11

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Kinetic isotope effects for the H2+ C2H ↔ C2H2+ H reaction based on the ab initio calculations and a global potential energy surface

International Journal of Chemical Kinetics ◽

10.1002/kin.20482 ◽

2010 ◽

Vol 42 (5) ◽

pp. 289-298 ◽

Cited By ~ 1

Author(s):

Liping Ju ◽

Dongsheng Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b01201 ◽

2018 ◽

Vol 122 (10) ◽

pp. 2645-2652 ◽

Cited By ~ 6

Author(s):

Jun Li ◽

Hua Guo

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Rate Coefficients ◽

Kinetic Isotope

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Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

Journal of the American Chemical Society ◽

10.1021/ja00272a061 ◽

1986 ◽

Vol 108 (12) ◽

pp. 3515-3516 ◽

Cited By ~ 51

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar ◽

Joel M. Bowman ◽

Albert F. Wagner ◽

Daniel. Robie ◽

...

Keyword(s):

Hydrogen Atom ◽

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Hydrogen Atom Transfer ◽

Experimental Confirmation ◽

Transfer Reactions ◽

Atom Transfer ◽

Kinetic Isotope

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Primary kinetic isotope effects in hydride transfer: experimental studies of intramolecular hydride migration and ab initio molecular orbital calculations of model systems

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29880001345 ◽

1988 ◽

pp. 1345 ◽

Cited By ~ 6

Author(s):

Ian H. Hillier ◽

Stephen Smith ◽

Stephen C. Mason ◽

Stephen N. Whittleton ◽

C. Ian F. Watt ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Isotope Effects ◽

Experimental Studies ◽

Hydride Transfer ◽

Kinetic Isotope Effects ◽

Model Systems ◽

Molecular Orbital Calculations ◽

Kinetic Isotope

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Inference of Transition State Geometries from Kinetic Isotope Effects: An Ab Initio Study of an E2 Model System

Journal of the American Chemical Society ◽

10.1021/ja00099a056 ◽

1994 ◽

Vol 116 (20) ◽

pp. 9302-9310 ◽

Cited By ~ 13

Author(s):

Sanne Schroeder Glad ◽

Frank Jensen

Keyword(s):

Transition State ◽

Ab Initio ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Model System ◽

Ab Initio Study ◽

Kinetic Isotope

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Direct ab Initio Dynamics Calculations of Thermal Rate Constants and Kinetic Isotope Effects for the H + H2O .tautm. OH + H2 Reaction

The Journal of Physical Chemistry ◽

10.1021/j100089a032 ◽

1994 ◽

Vol 98 (38) ◽

pp. 9558-9564 ◽

Cited By ~ 18

Author(s):

Thanh N. Truong ◽

Tom J. Evans

Keyword(s):

Ab Initio ◽

Rate Constants ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Thermal Rate Constants

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An ab initio approach to organic reaction rates. Kinetic isotope effects in the reaction H + C2H4 .fwdarw. C2H5

Journal of the American Chemical Society ◽

10.1021/ja00513a076 ◽

1979 ◽

Vol 101 (19) ◽

pp. 5849-5851 ◽

Cited By ~ 19

Author(s):

Shigeru Nagase ◽

Takayuki Fueno ◽

Keiji Morokuma

Keyword(s):

Ab Initio ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Reaction Rates ◽

Organic Reaction ◽

Kinetic Isotope ◽

Ab Initio Approach

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Ab initio study of the nucleophilic ring opening of ethylene oxide. Connection between secondary kinetic isotope effects and transition structures

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29940000871 ◽

1994 ◽

pp. 871 ◽

Cited By ~ 10

Author(s):

Sanne Schr�der Glad ◽

Frank Jensen

Keyword(s):

Ethylene Oxide ◽

Ab Initio ◽

Ring Opening ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Ab Initio Study ◽

Kinetic Isotope ◽

Transition Structures ◽

Nucleophilic Ring Opening

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ChemInform Abstract: Primary Kinetic Isotope Effects in Hydride Transfer: Experimental Studies of Intramolecular Hydride Migration and ab initio MO Calculations of Model Systems.

ChemInform ◽

10.1002/chin.198844052 ◽

1988 ◽

Vol 19 (44) ◽

Author(s):

I. H. HILLIER ◽

S. SMITH ◽

S. C. MASON ◽

S. N. WHITTLETON ◽

C. I. F. WATT ◽

...

Keyword(s):

Ab Initio ◽

Isotope Effects ◽

Experimental Studies ◽

Hydride Transfer ◽

Kinetic Isotope Effects ◽

Model Systems ◽

Mo Calculations ◽

Kinetic Isotope ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

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