Abstract
The study of two, semiclassical initial value representation (IVR) treatments of correlation functions describing an arbitrary, integrable, vibrational system was presented. The understudied correlation functions were the energy eigenfunctions of a 'zero order' Hamiltonian. The approximations described the correlation functions both as an integral over full phase space (FPS) variables and over half phase space (HPS) variables. The study found that the HPS method required far fewer trajectories to achieve convergence, with the slow increase in this number as the increase in system size offering promise for the HPS treatment of large systems.
Original language | English |
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Pages (from-to) | 2606-2617 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 120 |
Issue number | 6 |
DOIs | |
State | Published - 8 Feb 2004 |