A time-to-energy Fourier resolution method for calculating bound state energies and wavefunctions. Analysis of the method and application to 2D ArHCl

✍ Scribed by Yeu Wang; Tucker Carrington Jr.; Gregory C. Corey

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 887 KB
• Volume: 228
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00893-0

✦ Synopsis

A recently proposed (D. Neuhauser, J. Chem. Phys. 93 (1990) 2611) procedure to obtain basis functions for the calculation of bound eigenstates of a Hamiltonian from a solution of the time-dependent Schrtiinger equation is analysed and applied to 2D ArHCl. By propagating an initial wavepacket in time and Fourier transforming it from time to energy, we obtain basis functions tailored to a given energy range of the spectrum. If the energy level spacing is small compared to the bandwidth of the window function used to force convergence of the Fourier transform we observe that it is necessary to compute many tailored basis functions (and diagonabse the concomitant matrix) and/or to calculate better basis functions by propagating the wavepacket longer in time in order to calculate accurate energy levels.