Dynamical Studies of Excited States in Triatomic Molecules

摘要

A numerical study on the spectra of the vibrational motion of the isotopic species of water molecule is performed. At low energy the classical motion is quasiperiodic and the spectra show well resolved lines whose frequencies can be identified with the transition frequencies between vibrational states. As energy is increased, the motion becomes chaotic and the spectra are broadened. The effects of isotopic substitution are investigated. Freezing the bending mode affects the motion considerably. A cross-correlation function is introduced and its spectral features studied. (ERA citation 07:044893)