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607. THERPOLY: Research Grade Thermodynamic Functions for
Polyatomic Molecules in the Ideal Gas State (Version
8.1)
by William B. Collier, Department of Chemistry, Oral Roberts University, Tulsa, Oklahoma 74171 This program has the capability of calculating the following items: 1. The ideal gas phase heat capacity, enthalpy, entropy and Gibbs free energy for both linear and nonlinear molecules from 0° K to temperatures where 99.9% or more of the molecules are in the ground electronic state (usually 1500° to 3000° K for most organics). Electronic levels are ignored. 2. The ideal gas phase enthalpy of formation, entropy of formation, Gibbs free energy of formation and base 10 log of the formation equilibrium constant. The molecules must consist of C, H, N, O, S only. The user must supply an experimental gas phase heat of formation at a specified temperature. 3. The transformation of a user-supplied gas phase heat of formation to a higher temperature for more reliable results. 4. The individual contribution to the heat capacity, enthalpy, entropy and Gibbs free energy for translation, rotation, vibration, free internal rotation, restricted internal rotation, Pennington and Kobe anharmonic contribution and direct summation of the energy levels for a particular motion. 5. A correction for anharmonicities using the semi- empirical formula of Pennington and Kobe. 6. The thermodynamic functions for molecules with free or unhindered symmetric rotating groups. 7. The thermodynamic functions for molecules with restricted or hindered symmetric rotating groups. 8. The thermodynamic functions for molecules with very anharmonic vibrations, unusual rotation potentials or other motions for which the energy levels of that motion are known or can be accurately predicted. 9. The thermodynamic functions for a series of molecules with different input instructions in a single run of the program. NOTE:This system is being delivered in VAX COPY (ANSI D) format only. Lines of Code: 4763 FORTRAN 77 (VAX) |