WorldCat Identities

Chatfield, David C.

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

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 state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency
State-Selected Chemical Reaction Dynamics at the S Matrix Level: Final- State Specificities of Near-Threshold Processes at Low and High Energies( )

1 edition published in 1992 in English and held by 0 WorldCat member libraries worldwide

State-to-state reaction probabilities are found to be highly final- state specific at state-selected threshold energies for the reactions 0 + H2 -OH + H and H + H2 - H2 + H. The study includes initial rotational states with quantum numbers 0-15, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Final-state 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
Audience Level
Audience Level
  Kids General Special  
Audience level: 0.98 (from 0.98 for Enzyme mec ... to 1.00 for Benchmark ...)