The reactions CHnD4−n+OH→P and CH4+OD→CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.
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Àngels González-Lafont | José M. Lluch | Laura Masgrau | Àngels González-Lafont | J. M. Lluch | Laura Masgrau
[1] B. C. Garrett,et al. Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules , 1979 .
[2] D. Truhlar,et al. Reaction-Path Dynamics in Redundant Internal Coordinates , 1998 .
[3] L. Curtiss,et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .
[4] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[5] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[6] H. Basch,et al. Ab Initio Study of Hydrogen Abstraction Reactions , 1997 .
[7] Kenichi Fukui. Chemical reactivity theory - its pragmatism and beyond , 1982 .
[8] F. Comes. Recycling in the Earth's Atmosphere: The OH Radical—Its Importance for the Chemistry of the Atmosphere and the Determination of Its Concentration , 1994 .
[9] G. A. Petersson,et al. Computational Study of the Kinetics of Hydrogen Abstraction from Fluoromethanes by the Hydroxyl Radical , 1998 .
[10] M. Molina,et al. Chemical kinetics and photochemical data for use in stratospheric modeling , 1985 .
[11] D. Truhlar,et al. Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions , 1994 .
[12] Àngels González-Lafont,et al. Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions , 1993 .
[13] Mark S. Gordon,et al. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights , 1986 .
[14] D. Truhlar,et al. How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points , 2000 .
[15] D. Truhlar,et al. The Gaussian-2 method with proper dissociation, improved accuracy, and less cost , 1999 .
[16] D. Feller,et al. Heats of Formation of CF2, FCO, and CF2O , 1998 .
[17] Donald G. Truhlar,et al. Interpolated Variational Transition-State Theory by Mapping , 1998 .
[18] D. Dixon,et al. Ab initio prediction of the barrier height for abstraction of H from CH4 by OH , 1993 .
[19] Imre G. Csizmadia,et al. New theoretical concepts for understanding organic reactions , 1989 .
[20] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[21] D. Truhlar,et al. Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters , 1991 .
[22] P. Pechukas,et al. On simple saddle points of a potential surface, the conservation of nuclear symmetry along paths of steepest descent, and the symmetry of transition states , 1976 .
[23] D. Truhlar,et al. Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3 , 1990 .
[24] G. A. Petersson,et al. Transition states for chemical reactions I. Geometry and classical barrier height , 1998 .
[25] D. Truhlar,et al. Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations , 1991 .
[26] D. Truhlar,et al. Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states? , 1999 .
[27] James R. Dunlop,et al. A kinetic study of OH radical reactions with methane and perdeuterated methane , 1993 .
[28] D. Truhlar,et al. Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4 , 1993 .
[29] Ghanshyam L. Vaghjiani,et al. New measurement of the rate coefficient for the reaction of OH with methane , 1991, Nature.
[30] D. Truhlar,et al. Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules , 1995 .
[31] J. M. Lluch,et al. Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation , 1999 .
[32] D. Truhlar,et al. MULTI-COEFFICIENT CORRELATION METHOD FOR QUANTUM CHEMISTRY , 1999 .
[33] D. Truhlar,et al. Multilevel geometry optimization , 2000 .
[34] Donald G. Truhlar,et al. Improved treatment of threshold contributions in variational transition-state theory , 1980 .
[35] Donald G. Truhlar,et al. Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions , 1979 .
[36] Kenneth S. Pitzer,et al. Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation. III. Compound Rotation , 1949 .
[37] E. Baerends,et al. Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods , 1999 .
[38] Donald G. Truhlar,et al. Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods , 1999 .
[39] Leo Radom,et al. An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure , 1998 .
[40] D. Truhlar,et al. Infinite basis limits in electronic structure theory , 1999 .
[41] H. Bernhard Schlegel,et al. Reaction Path Following in Mass-Weighted Internal Coordinates , 1990 .
[42] Roger Atkinson,et al. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds under atmospheric conditions , 1986 .
[43] Krishnan Raghavachari,et al. Gaussian-3 theory using reduced Mo/ller-Plesset order , 1999 .
[44] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[45] Donald G. Truhlar,et al. Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2 , 1997 .
[46] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[47] Donald G. Truhlar,et al. Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H , 1982 .
[48] Donald G. Truhlar,et al. Criterion of minimum state density in the transition state theory of bimolecular reactions , 1979 .
[49] Donald G. Truhlar,et al. Adiabatic connection for kinetics , 2000 .
[50] J. Corchado,et al. Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH , 2000 .
[51] Michael Baer,et al. Theory of chemical reaction dynamics , 1985 .
[52] Scott C. Herndon,et al. Rate Coefficients for the Reactions of Hydroxyl Radicals with Methane and Deuterated Methanes , 1997 .
[53] Donald G. Truhlar,et al. Basis-set extrapolation , 1998 .
[54] Donald G. Truhlar,et al. Generalized transition state theory. Canonical variational calculations using the bond energy-bond order method for bimolecular reactions of combustion products , 1979 .
[55] Fred A. Hamprecht,et al. Development and assessment of new exchange-correlation functionals , 1998 .
[56] D. Truhlar,et al. Geometry Optimization with an Infinite Basis Set , 1999 .
[57] Donald G. Truhlar,et al. MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations , 2000 .
[58] D. G. Malcolm,et al. Evaluated Kinetic Data for High‐Temperature Reactions. Volume 5. Part 1. Homogeneous Gas Phase Reactions of the Hydroxyl Radical with Alkanes , 1986 .
[59] Donald G. Truhlar,et al. Factors Affecting Competitive Ion−Molecule Reactions: ClO- + C2H5Cl and C2D5Cl via E2 and SN2 Channels , 1996 .
[60] D. Truhlar,et al. Multi-coefficient Gaussian-3 method for calculating potential energy surfaces , 1999 .
[61] G. A. Petersson. Complete Basis-Set Thermochemistry and Kinetics , 1998 .
[62] Nicholas C. Handy,et al. Development of New Exchange-Correlation Functionals. 2 , 1998 .
[63] D. Truhlar,et al. Variational transition state theory without the minimum-energy path , 1997 .
[64] Leo Radom,et al. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors , 1996 .
[65] Martin Head-Gordon,et al. Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .
[66] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[67] Martyn D. Wheeler,et al. OH vibrational activation and decay dynamics of CH4–OH entrance channel complexes , 2000 .
[68] D. Truhlar,et al. Simple Approximation of Core-Correlation Effects on Binding Energies , 1999 .
[69] Donald G. Truhlar,et al. Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene , 1993 .
[70] John A. Montgomery,et al. A complete basis set model chemistry. V. Extensions to six or more heavy atoms , 1996 .
[71] Donald G. Truhlar,et al. Statistical thermodynamics of bond torsional modes , 2000 .
[72] Donald G. Truhlar,et al. Optimized Parameters for Scaling Correlation Energy , 1999 .
[73] W. Demore. Rate constant ratio for the reactions of OH with O3 and CO , 1993 .