A TIME-TO-ENERGY FOURIER RESOLUTION METHOD FOR CALCULATING BOUND-STATE ENERGIES AND WAVE-FUNCTIONS - ANALYSIS OF THE METHOD AND APPLICATION TO 2D ARHCL

被引：16

作者：

WANG, Y

CARRINGTON, T

COREY, GC

机构：

[1] Department of Chemistry, Université de Montréal, Montréal, Que. H3C 3J7, C.P. 6128, succursale Centre-ville

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(94)00893-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Schrodinger 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 diagonalise the concomitant matrix) and/or to calculate better basis functions by propagating the wavepacket longer in time in order to calculate accurate energy levels.

引用

页码：144 / 152

页数：9

共 23 条

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