Effective Rotational Hamiltonians within the Classical Approach: Rotational Terms of Diatomic Molecules

摘要

A method for constructing the effective rotational Hamiltonian for an isolated vibrational state directly from the classical vibrational-rotational Hamilton function, without invoking the experimental data on rotational spectra, is suggested. Test calculations are carried out for diatomic molecules. The relative accuracy of the rotational-level calculations is on the order of 10~(-5).