THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Robin S. McDowell, Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545

This programcalculates the standard-state thermodynamic functions Cp/R, (H-Ho)/RT, -F(-Ho)/RT, and S/R from spectroscopic constants for up to 100I temperatures. The calculations are done in the rigid- rotor harmonic-oscillator (RRHO) approximation. Correction terms are then calculated and added to the thermodynamic functions for any combination of the following departures from the RRHO approximation for which spectroscopic data are available: first- and second-order vibrational anharmonicity (the constants xij and yijk); azimuthal quantum effects (the constants gij and, for linear molecules, the contribution of Bl2 to the rotational energy levels); centrifugal distortion (using either the constants DJ, DJK, DK, or Wilson's rho's); rotation-vibration interaction (the constants a); Fermi resonance; Dennison-Darling resonance; and Coriolis interaction in symmetric top molecules (the constants zeta). The appropriate cross terms involving pairs of these corrections are automatically added. The program prints the input data and a table of the thermodynamic functions; if desired, the contributions of the individual correction terms can be printed separately.

FORTRAN IV (CDC 7600) Lines of Code: 883 Recommended Citation: R. S. McDowell, QCPE 11, 269 (1974).