Potential Surface for Ar-OH(2Sigma) and Ar-OD(2Sigma): Fitting and AssigningExperimental Data with Rigorous Theory

摘要

We report the results of a large-scale, iteration procedure to assign and fitexperimental spectra of Argon compounds. The calculations employed a new multiparameter functional form for the global potential. The parameters were varied randomly, and converged vibrational energies were obtained for each ''trial'' potential. After recognizing an inverse isotope effect, the experimental vibrational/bending energy intervals are accurately reproduced for both Ar-OH and Ar-OD. A preliminary rotational analysis is also in excellent agreement with experiment. Keywords: Physical chemistry. (js)