DATA-ANALYSIS FOR ROTATIONALLY RESOLVED SPECTRA - A SIMULATED ANNEALING APPROACH

被引:4
作者
HJORTSHOJ, JM
PHILIPS, LA
机构
[1] Department of Chemistry, Cornell University, Ithaca
关键词
D O I
10.1016/0022-2852(92)90209-7
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
A new method for the analysis of rotationally resolved spectra is presented. The method employs a simulated annealing algorithm with two modifications. First, the standard simulated annealing process is extended to take advantage of parallel computing. Second, rather than using a continuous random search of the parameter space, at distinct intervals new optimization processes are started at points in parameter space that have promising χ2 values. Together these modifications make more efficient use of computer time than a standard simulated annealing approach. The technique is applied to the analysis of simulated data as well as real high-resolution experimental spectra to demonstrate the effectiveness of the parallel simulated annealing algorithm. © 1992.
引用
收藏
页码:288 / 304
页数:17
相关论文
共 14 条
[1]   HIGH-RESOLUTION INFRARED-SPECTROSCOPY OF 2-FLUOROETHANOL IN A MOLECULAR-BEAM [J].
BRUMMEL, CL ;
MORK, SW ;
PHILIPS, LA .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (10) :7041-7053
[2]   MICROWAVE SPECTRUM OF 1,2-DIFLUOROETHANE [J].
BUTCHER, SS ;
COHEN, RA ;
ROUNDS, TC .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (09) :4123-&
[3]  
DESOUZA AM, 1987, J CHEM PHYS, V8, P4569
[4]  
DREIZLER H, 1981, Z NATURFORSCH A, V36, P1239
[5]  
FRASER G, COMMUNICATION
[6]   OPTIMIZATION BY SIMULATED ANNEALING [J].
KIRKPATRICK, S ;
GELATT, CD ;
VECCHI, MP .
SCIENCE, 1983, 220 (4598) :671-680
[7]   VIBRATIONAL-MODE MIXING IN TERMINAL ACETYLENES - HIGH-RESOLUTION INFRARED-LASER STUDY OF ISOLATED J STATES [J].
MCLLROY, A ;
NESBITT, DJ .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (04) :2229-2243
[8]  
Otten R. H. J. H. M., 1989, ANNEALING ALGORITHM
[9]   THE ONSET OF INTRAMOLECULAR VIBRATIONAL-ENERGY REDISTRIBUTION AND ITS INTERMEDIATE CASE - THE NU-1 AND 2-NU-1 MOLECULAR-BEAM, OPTOTHERMAL SPECTRA OF TRIFLUOROPROPYNE [J].
PATE, BH ;
LEHMANN, KK ;
SCOLES, G .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06) :3891-3916
[10]   THE ROTATIONALLY RESOLVED ELECTRONIC-SPECTRUM OF INDOLE IN THE GAS-PHASE [J].
PHILIPS, LA ;
LEVY, DH .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1327-1332