Ro-vibrational State Densities Based on Spectroscopic Data for Non-separable Systems

BEATRIZ M. TOSELLI; JOHN R. BARKER

ELSEVIER SCIENCE BV

Año: 1989 p. 499 - 499

Monte Carlo procedure for calculating the density of states is described. The method is based on an expansion of the eigenstate energies as term values, and coupling among vibrations and rotations is explicitly included. The accuracy of the technique for state densities is demonstrated by comparisons with ?exact? results obtained form the differentiated sum of states. The applicability of the method is general, when reliable high order spectroscopic data are available. Calculations are presented for NO2, H2O, HOCl and CH2O for energies ⪖ 20000 cm−1.