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TheRate: Program forab initio direct dynamics calculations of thermal and vibrational-state-selected rate constants by Duncan, Wendell T.; Bell, Robert L.; Truong, Thanh N. is a Chemistry article available to read on EtoBox.

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We introduce TheRate THEoretical RATEs , a complete Ž . application program with a graphical user interface GUI for calculating rate constants from first principles. It is based on canonical variational transition-state Ž . theory CVT augmented by multidimensional semiclassical zero and small Ž . curvature tunneling approximations. Conventional transition-state theory TST with one-dimensional Wigner or Eckart tunneling corrections is also available. Potential energy information needed for the rate calculations are obtained from ab initio molecular orbital andror density functional electronic structure theory. Vibrational-state-selected rate constants may be calculated using a diabetic model. TheRate also introduces several technical advancements, namely the focusing technique and energy interpolation procedure. The focusing technique minimizes the number of Hessian calculations required by distributing more Hessian grid points in regions that are critical to the CVT and tunneling calculations and fewer Hessian grid points elsewhere. The energy interpolation procedure allows the use of a computationally less demanding electronic structure theory such as DFT to calculate the Hessians

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Author

Duncan, Wendell T.; Bell, Robert L.; Truong, Thanh N.

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

1998

Language

EN

Field

Chemistry (Physical Sciences)