Topic

# Transition state

About: Transition state is a(n) research topic. Over the lifetime, 4978 publication(s) have been published within this topic receiving 117965 citation(s). The topic is also known as: transition state of elementary reaction.

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TL;DR: A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed, which has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts, this improved accuracy does not come at the expense of equilibrium properties.

Abstract: A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a general-purpose functional whose domain of applicability has been extended to transition states, rather than a specialized functional for kinetics. The improvement in BMK rests on the inclusion of the kinetic energy density together with a large value of the exact exchange mixing coefficient. For this functional, the kinetic energy density appears to correct “back” the excess exact exchange mixing for ground-state properties, possibly simulating variable exchange.

1,216 citations

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TL;DR: In this article, a new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed, denoted BMK (Boese-Martin for Kinetics).

Abstract: A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a general-purpose functional whose domain of applicability has been extended to transition states, rather than a specialized functional for kinetics. The improvement in BMK rests on the inclusion of the kinetic energy density together with a large value of the exact exchange mixing coefficient. For this functional, the kinetic energy density appears to correct `back' the excess exact exchange mixing for ground-state properties, possibly simulating variable exchange.

1,114 citations

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01 Jan 1981

TL;DR: Reactions and reaction rates reactions with a simple kinetic form reversible and concurrent reactions consecutive reactions - the steady state and other approximations consecutive mechanisms - intermediates and numerical solutions deduction of reaction mechanisms transition state theory and microscopic reversibility chain reactions and oscillating reactions reactions in solution extrakinetic probes of mechanism reactions at extreme rates.

Abstract: Reactions and reaction rates reactions with a simple kinetic form reversible and concurrent reactions consecutive reactions - the steady state and other approximations consecutive mechanisms - intermediates and numerical solutions deduction of reaction mechanisms transition state theory and microscopic reversibility chain reactions and oscillating reactions reactions in solution extrakinetic probes of mechanism reactions at extreme rates.

818 citations

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TL;DR: In this article, a method of calculating the intrinsic reaction coordinate starting at a saddle point is proposed, which is used in combination with the analytical evaluation of the energy gradient for the calculation of the reaction coordinate on an ab initio potential energy surface.

Abstract: A practical method of calculating the intrinsic reaction coordinate starting at a saddle point is proposed. The method has been used in combination with the analytical evaluation of the energy gradient for the calculation of the reaction coordinate on an ab initio potential energy surface. The reaction coordinates are obtained for the HNC to HCN isomerization and the SN2 exchange reaction involving H−+CH4→CH4+H−.

697 citations