On the Use of Exact Vibrational State Counting Methods in RRKM Rate Calculations.

Abstract

The use of direct counts of molecular energy level degeneracies, p(E), at internal energy, E, in RRKM unimolecular reaction rate calculations is clarified. Highly accurate densities of states for use in practical rate calculations can be obtained by utilizing an energy level grain size of 1-5/cm and by suitable averaging of P(E) over small energy intervals. An easily programmed algorithm for rounding energy levels to multiples of this grain size is given and applied to sum and density calculations. (Author)

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Document Details

Document Type
Technical Report
Publication Date
Apr 15, 1977
Accession Number
ADA039779

Entities

People

  • Benton Seymour Rabinovitch
  • Stephen E. Stein

Organizations

  • University of Washington

Tags

DTIC Thesaurus Topics

  • Algorithms
  • Anharmonic Oscillators
  • Chemical Reactions
  • Chemistry
  • Computations
  • Counting Methods
  • Energy Levels
  • Errors
  • Frequency
  • Grain Size
  • Intervals
  • Linear Arrays
  • Military Research
  • Oscillators
  • United States
  • United States Government
  • West Virginia

Fields of Study

  • Physics

Readers

  • Approximation Theory.
  • Organic Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.