GEOMETRIC PHASE EFFECTS ON TRANSITION-STATE RESONANCES AND BOUND VIBRATIONAL-STATES OF H-3 VIA A TIME-DEPENDENT WAVEPACKET METHOD

A time-dependent wavepacket method for including geometric phase (GP) effects in hyperspherical coordinates is given. It uses the hybrid bas is/grid representation and prime-factor fast Fourier transformation (P FFT) technique to propagate a wavepacket while the GP effects are trea ted on the fly using the method of Billing and Markovic (J. Chem. Phys ., 1993, 99, 2674). The calculated vibrational states of the first ele ctronically excited H-3 molecule with and without GP effects are found to be significantly different and in excellent agreement with previou s theoretical investigations. In contrast, GP effects on transition-st ate resonances of ground-state H-3 are minor, although some notable di fferences can be observed in the autocorrelation functions after 90 fs wavepacket propagation.