Fachbereich Chemie der Johann Wólfgang Goethe Universität, D-6000 Frankfurt/Main, FRG
Abstract:
SCEP/CEPA and MC SCF potential energy and dipole moment functions for hydrogen iodide have been calculated. Spectroscopic constants and vibrational dipole matrix elements obtained from the CEPA functions are in good agreement with experimental data. In contrast to previous results for hydrogen fluoride, the MC SCF dipole moment function is less accurate than the CEPA function.