TITLE AND SUBTITLE:
Computer Program for Calculating and Fitting Thermodynamic Functions

AUTHOR(S):
Bonnie J. McBride and Sanford Gordon

REPORT DATE:
November 1992

FUNDING NUMBERS:
WU-505-62-52-00

PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES):
National Aeronautics and Space Administration
Lewis Research Center
Cleveland, Ohio 44135-3191

PERFORMING ORGANIZATION REPORT NUMBER:
E-5894

SPONSORING/MONITORING AGENCY NAME(S)AND ADDRESS(ES):
National Aeronautics and Space Administration
Washington, DC 20546-0001

REPORT TYPE AND DATES COVERED:
Technical Memorandum

SPONSORING/MONITORING AGENCY REPORT NUMBER:
NASA RP-1271

SUPPLEMENTARY NOTES:
Bonnie J. McBride, NASA Lewis Research Center. Sanford Gordon, Sanford Gordon and Associates under contract to Sverdrup Technology,Inc., Lewis Research Center Group, 2001 Aerospace Parkway, Brook Park, Ohio 44142 (work funded by NASA Contract NAS3-25266). Responsible person, Bonnie J. McBride, 216-433-5870.

ABSTRACT:
A computer program is described which (1) calculates thermodynamic functions (heat capacity, enthalpy, entropy, and free energy) for several optional forms of the partition function, (2) fits these functions to empirical equations by means of a leastsquares fit, and (3) calculates, as a function of temperature, heats of formation and equilibrium constants. The program provides several methods for calculating ideal gas properties. For monatomic gases, three methods are given which differ in the technique used for truncating the partition function. For diatomic and polyatomic molecules, five methods are given which differ in the corrections to the rigidrotator harmonicoscillator approximation. A method for estimating thermodynamic functions for some species is also given.

SUBJECT TERMS:
Thermochemical properties; Thermodynamic properties; Computational chemistry; Computer programs; Diatomic molecules; Monatomic molecules; Polyatomic molecules; Molecular ions; Statistical mechanics; Ideal gas

NUMBER OF PAGES:
92

PDF AVAILABLE FROM URL:
1992/RP-1271.pdf
( 5,716 KB )

This page contains an Adobe® Acrobat® Reader PDF file. The PDF documents have been created to show thumbnails of each page. If the thumbnails do not display properly, download the file to the hard drive and view through Acrobat® Reader. You can download Acrobat® Reader for free. click

A service of the NASA Glenn Research Center Logistics and Technical Information Division

Suggestions or questions about this site can be directed to:

NASA official: Technical Publications Manager, Sue.E.Butts@nasa.gov

Web curator: Caroline.A.Rist@grc.nasa.gov

NASA Privacy Statement, and Accessibility Certification