Efficiency and Accuracy of Quantum and Classical Methods of Calculating Diatomic Spectra

摘要

Several methods of calculating low-resolution diatomic spectra under thermal equilibrium conditions are examined with respect to accuracy and computational efficiency. When the vibrational interval in the initial state is approx kT/2 or less, the quasistatic classical method is reliable to better than 1% of peak intensity. In quantum computations, discrete transitions can often be modeled as bound-free for convenience. Some CPU time bench marks are given for the various calculations. Keywords: Reprints; Quantum Classical Calculating Diatomic Spectra.