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Conformationbased transition state theory
, 2007
"... For the treatment of equilibrated molecular systems in a heat bath we propose a transition state theory that is based on conformation dynamics. In general, a setbased discretization of a Markov operator Pτ does not preserve the Markov property. In this article, we propose a discretization method w ..."
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For the treatment of equilibrated molecular systems in a heat bath we propose a transition state theory that is based on conformation dynamics. In general, a setbased discretization of a Markov operator Pτ does not preserve the Markov property. In this article, we propose a discretization method
RAW Quantum transition state theory
, 1995
"... Contents 1  Introduction 409 2  Feynman path integrals 410 3  How should a quantum transition state be defined? 410 4  The action surface and the minimum action path 411 5  The conical dividing surface of RAWQTST 416 6  The prefactor for RAWQTST 418 7  Application of RAWQTST to a te ..."
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test problem RAW QUANTUM TRANSITION STATE THEORY 409 1.  Introduction Many important problems in chemistry and condensed matter physics involve the characterization of the rate of a transition of atoms and/or electrons. Most transitions observable in the laboratory are `rare events
Transition state theory and dynamical corrections in ergodic systems
"... Abstract. The results of transition state theory are derived rigorously in the general context of ergodic dynamical systems defined by a vector field on a Riemannian manifold. A new perspective on how to compute the dynamical corrections to the TST transition frequency is given. Hamiltonian dynamica ..."
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Abstract. The results of transition state theory are derived rigorously in the general context of ergodic dynamical systems defined by a vector field on a Riemannian manifold. A new perspective on how to compute the dynamical corrections to the TST transition frequency is given. Hamiltonian
A Reconciliation of Collision Theory and Transition State Theory
, 2008
"... A statisticalmechanical treatment of collision leads to a formal connection with transitionstate theory, suggesting that collision theory and transitionstate theory might be joined ultimately as a collision induced transition state theory. Reaction rate theories are divided into two approaches − c ..."
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A statisticalmechanical treatment of collision leads to a formal connection with transitionstate theory, suggesting that collision theory and transitionstate theory might be joined ultimately as a collision induced transition state theory. Reaction rate theories are divided into two approaches
Testing transition state theory on KacZwanzig model
 J. Stat. Phys
"... A variant of the KacZwanzig model is used to test the prediction of transition state theory (TST) and variational transition state theory (VTST). The model describes the evolution of a distinguished particle moving in a doublewell external potential and coupled to N free particles through linear s ..."
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A variant of the KacZwanzig model is used to test the prediction of transition state theory (TST) and variational transition state theory (VTST). The model describes the evolution of a distinguished particle moving in a doublewell external potential and coupled to N free particles through linear
Vacancy Diusion in Silicon: Analysis of Transition State Theory
, 1998
"... Transition state theory (TST) is the most widely used formalism for theoretical calculations of diusion coecients of defects in solids. In this work, we test its validity for the case of vacancy diusion in silicon. The diusion coecient directly obtained from moleculardynamics simulations with a cla ..."
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Transition state theory (TST) is the most widely used formalism for theoretical calculations of diusion coecients of defects in solids. In this work, we test its validity for the case of vacancy diusion in silicon. The diusion coecient directly obtained from moleculardynamics simulations with a
Dynamics and the Failure of Transition State Theory in Alkene
"... Transition state theory fails to accurately predict the selectivity in an example where it is ubiquitously invoked, hydroboration. The hydroboration of terminal alkenes with BH3 is moderately regioselective, affording an 88:12 90:10 ratio of antiMarkovnikov:Markovnikov adducts. Highlevel ab initi ..."
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Transition state theory fails to accurately predict the selectivity in an example where it is ubiquitously invoked, hydroboration. The hydroboration of terminal alkenes with BH3 is moderately regioselective, affording an 88:12 90:10 ratio of antiMarkovnikov:Markovnikov adducts. Highlevel ab
Variational Transition State Theory withMultidimen
"... Variational Transition State Theory with Multidimensional Tunneling (VTST/MT) has been successfully used for calculating rate constants of reactions in gas and condensed phases. The current software implementation of VTST/MT is, however, based on the assumption of a fast, serial evaluation of the e ..."
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Variational Transition State Theory with Multidimensional Tunneling (VTST/MT) has been successfully used for calculating rate constants of reactions in gas and condensed phases. The current software implementation of VTST/MT is, however, based on the assumption of a fast, serial evaluation
Reversible work transition state theory: application to dissociative adsorption of hydrogen
 Surf. Sci
, 1995
"... A practical method for finding free energy barriers for transitions in highdimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state theory. The reversible work involved in shifting the system ..."
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Cited by 16 (2 self)
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A practical method for finding free energy barriers for transitions in highdimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state theory. The reversible work involved in shifting the system
Generalized Path Integral Based Quantum Transition State Theory
"... A theory for calculating rates of transitions in quantum systems is presented and applied to desorption of H from a 2 Z. Cu 110 surface. The quantum transition state is defined as a conical dividing surface in the space of closed Feynman paths and a `reaction coordinate' in this extended space ..."
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Cited by 4 (0 self)
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A theory for calculating rates of transitions in quantum systems is presented and applied to desorption of H from a 2 Z. Cu 110 surface. The quantum transition state is defined as a conical dividing surface in the space of closed Feynman paths and a `reaction coordinate' in this extended
Results 1  10
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89,237