Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions
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Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reactionTheoretical study for the reaction of CH(3)CN with O((3)P).Understanding the kinetics of spin-forbidden chemical reactions.Toward elimination of discrepancies between theory and experiment: the rate constant of the atmospheric conversion of SO3 to H2SO4.Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase.Challenges in modelling the reaction chemistry of interstellar dust.Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.Atom Tunneling in Chemistry.Impact of tunneling on hydrogen-migration of the n-propylperoxy radical.Reassessing the atmospheric oxidation mechanism of toluene.Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment.Kinetic study on the H + SiH4 abstraction reaction using an ab initio potential energy surface.Towards the experimental decomposition rate of carbonic acid (H2CO3) in aqueous solution.Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals.The contribution of tunnelling to the 1,5 H-shift isomerisation reaction of alkoxyl radicals.Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium.Theoretical analysis on the kinetic isotope effects of bimolecular nucleophilic substitution (S(N)2) reactions and their temperature dependence.Atmospheric hydrocarbon activation by the hydroxyl radical: a simple yet accurate computational protocol for calculating rate coefficients.Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra.PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.The calculation of multidimensional semiclassical wave functions in the forbidden region using real valued coordinates.Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.Seven dimensional quantum dynamics study of the H2+NH2-->H+NH3 reaction.Direct path integral estimators for isotope fractionation ratios.Der Tunneleffekt von Atomen in der ChemieFull-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenolMulti-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicityMulti-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactionsKinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isoHigh-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomiTests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reactionValidation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature intervalTest of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom systemImproved algorithm for corner-cutting tunneling calculationsMulticonfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactionsStatistical thermodynamics of bond torsional modesPotential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
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P2860
Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions
description
article
@en
im August 1993 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 1993
@uk
name
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@en
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@nl
type
label
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@en
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@nl
prefLabel
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@en
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@nl
P2093
P356
P1476
Direct dynamics calculation of ...... ing tunneling in 21 dimensions
@en
P2093
Angels Gonzalez-Lafont
Bruce C. Garrett
Da Hong Lu
Yi Ping Liu
P304
P356
10.1021/JA00070A029
P407
P577
1993-08-01T00:00:00Z