skip to main content

Title: Hierarchical analysis of molecular spectra

A novel representation of molecular spectra in terms of hierarchical trees has proven to be an important aid for the study of many significant problems in gas-phase chemical dynamics. Trees are generated from molecular spectra by monitoring the changes that occur in a spectrum as resolution is changed in a continuous manner. A tree defines a genealogy among all lines of a spectrum. This allows for a detailed understanding of the assignment of features of a spectrum that may be difficult to obtain any other way as well as an understanding of intramolecular energy transfer time scales, mechanisms, and pathways. The methodology has been applied to several problems: transition state spectroscopy, intramolecular energy transfer in highly excited molecules, high-resolution overtone spectroscopy, and the nature of the classical-quantum correspondence when there is classical chaos (``quantum chaos``).
Authors:
Publication Date:
OSTI Identifier:
207374
Report Number(s):
ANL/CHM/PP--82662
ON: DE96007618
DOE Contract Number:
W-31109-ENG-38
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: [1996]
Research Org:
Argonne National Lab., IL (United States)
Sponsoring Org:
USDOE, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; NITROGEN OXIDES; SPECTRA; DATA ANALYSIS; MOLECULES; ENERGY TRANSFER; COMBUSTION; GASES; CHEMICAL REACTION KINETICS; COMBUSTION KINETICS; VIBRATIONAL STATES