HIERARCHICAL ANALYSIS OF MOLECULAR-SPECTRA

被引：55
|
作者：
DAVIS, MJ
机构：
[1] Chemistry Division, Argonne National Laboratory, Argonne
来源：
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 04期
关键词：
D O I：
10.1063/1.464143
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 method of characterizing molecular spectra is proposed here. Hierarchical trees are generated from molecular spectra by following the branching of peaks as resolution is changed continuously. The trees are analyzed using several techniques developed in the classification and multivariate analysis literature. The information obtained from these techniques includes (1) dimensionality of geometrical representations of the trees; (2) clustering statistics; and (3) number of distinct time scales inherent in the spectra. Several model spectra are studied to establish the utility of the hierarchical analysis and a portion of a vibronic spectrum of NO2 is also investigated.
引用
收藏
页码：2614 / 2641
页数：28
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