Extraction of spectral information from a short-time signal using filter-diagonalization: Recent developments and applications to semiclassical reaction dynamics and nuclear magnetic resonance signals

被引:45
作者
Pang, JW [1 ]
Dieckmann, T [1 ]
Feigon, J [1 ]
Neuhauser, D [1 ]
机构
[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA
关键词
D O I
10.1063/1.476263
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
Filter-diagonalization [M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995)] is a new method for extracting frequencies and damping constants from a short-time segment of any time-dependent signal, whether of quantum origin or not. The method is efficient and able to handle signals with, e.g., millions of (possibly overlapping) frequencies, since it concentrates on specific spectral ranges. The method was shown to be a powerful tool for extracting eigenstates and normal-modes, and for reducing propagation times, in several recent works by us, by Mandelshtam and Taylor (who recently introduced the box filter) and by other groups. Here we extend the method in several directions: first, we show how it can be used with a filter of any farm. Next, we show how the methodology may be extended to treat multi-dimensional signals, of the type that appears, e.g., in 2-D nuclear magnetic resonance (NMR). Finally, we exemplify the performance of the various filters for two types of signals where the time-reduction property is potentially quite important: 1D NMR and a correlation function from a semiclassical propagation (due to Grossmann) analyzed recently with a box filter. Significant reduction in required signal lengths, compared with direct Fourier transform, are found in both cases. (C) 1998 American Institute of Physics. [S0021-9606(98)01220-3]
引用
收藏
页码:8360 / 8368
页数:9
相关论文
共 27 条
[21]   Application of generalized filter-diagonalization to extract instantaneous normal modes [J].
Pang, JW ;
Neuhauser, D .
CHEMICAL PHYSICS LETTERS, 1996, 252 (3-4) :173-180
[22]   NOVEL METHODS FOR SPECTRAL-ANALYSIS [J].
ROY, R ;
SUMPTER, BG ;
PFEFFER, GA ;
GRAY, SK ;
NOID, DW .
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1991, 205 (03) :109-152
[23]   Semiclassical initial value representation for electronically nonadiabatic molecular dynamics [J].
Sun, X ;
Miller, WH .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (15) :6346-6353
[24]   A NOVEL METHOD TO CALCULATE EIGENFUNCTIONS AND EIGENVALUES IN A GIVEN ENERGY-RANGE [J].
TAKATSUKA, K ;
HASHIMOTO, N .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (14) :6057-6067
[25]   EXTRACTION, THROUGH FILTER-DIAGONALIZATION, OF GENERAL QUANTUM EIGENVALUES OR CLASSICAL NORMAL-MODE FREQUENCIES FROM A SMALL NUMBER OF RESIDUES OR A SHORT-TIME SEGMENT OF A SIGNAL .1. THEORY AND APPLICATION TO A QUANTUM-DYNAMICS MODEL [J].
WALL, MR ;
NEUHAUSER, D .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (20) :8011-8022
[26]   COMPUTATION OF HIGH-ENERGY VIBRATIONAL EIGENSTATES - APPLICATION TO C6H5D [J].
WYATT, RE .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (19) :8433-8443
[27]   The calculation of vibrational eigenstates by MINRES filter diagonalization [J].
Yu, HG ;
Smith, SC .
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1997, 101 (03) :400-406