Chatfield, David C.
Overview
Works:  3 works in 3 publications in 1 language and 4 library holdings 

Publication Timeline
.
Most widely held works by
David C Chatfield
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials(
)
1 edition published in 1996 in English and held by 2 WorldCat member libraries worldwide
1 edition published in 1996 in English and held by 2 WorldCat member libraries worldwide
Benchmark Calculations of Thermal Reaction Rates. 1. Quantal Scattering Theory(
)
1 edition published in 1991 in English and held by 0 WorldCat member libraries worldwide
The thermal rate coefficient for the prototype reaction H + H sub 2,  H sub 2, + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating statetostate reaction probabilities calculated by timeindependent quantummechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide highprecision benchmark results for confirming the accuracy of new methods and testing their efficiency
1 edition published in 1991 in English and held by 0 WorldCat member libraries worldwide
The thermal rate coefficient for the prototype reaction H + H sub 2,  H sub 2, + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating statetostate reaction probabilities calculated by timeindependent quantummechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide highprecision benchmark results for confirming the accuracy of new methods and testing their efficiency
StateSelected Chemical Reaction Dynamics at the S Matrix Level: Final State Specificities of NearThreshold Processes at
Low and High Energies(
)
1 edition published in 1992 in English and held by 0 WorldCat member libraries worldwide
Statetostate reaction probabilities are found to be highly final state specific at stateselected threshold energies for the reactions 0 + H2 OH + H and H + H2  H2 + H. The study includes initial rotational states with quantum numbers 015, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Finalstate specificity is shown in general to increase with the rotational quantum number of the reactant diatom, and the trends are confirmed for both zero and nonzero values of the total angular momentum
1 edition published in 1992 in English and held by 0 WorldCat member libraries worldwide
Statetostate reaction probabilities are found to be highly final state specific at stateselected threshold energies for the reactions 0 + H2 OH + H and H + H2  H2 + H. The study includes initial rotational states with quantum numbers 015, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Finalstate specificity is shown in general to increase with the rotational quantum number of the reactant diatom, and the trends are confirmed for both zero and nonzero values of the total angular momentum
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