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Standardless spectrochemical analysis and direct simulations of time-resolved vibronic spectra of polyatomic molecules,
 

Summary: Standardless spectrochemical analysis and direct simulations
of time-resolved vibronic spectra of polyatomic molecules,
isomers and mixtures
Sergey A. Astakhov, Victor I. Baranov, Lev A. Gribov*
Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Kosygin Str. 19, Moscow 119991,
Russian Federation
Received 22 July 2002; accepted 31 March 2003
Abstract
The efficient method for calculation of dynamical time-resolved vibronic spectra of polyatomic molecules is proposed. It
allows to perform direct real-time computer simulations of such spectra for models of complex compounds, isomers and
multicomponent mixtures with quantum beats and non-radiative vibrational relaxation taken into account. The examples of
calculated spectra show the ways of how to search and select optimal experimental conditions and retrieve the most informative
data for solution of inverse spectral problems in different situations. The new method of standardless analysis based on time-
resolved vibronic spectroscopy has been developed and its main ideas are presented here. This method is able to solve
quantitative and qualitative spectrochemical problems for individual substances and multicomponent mixtures (even for species
with similar optical properties) with the use of experimentally measured relative intensities of dynamical spectra only. The
algorithms of how to perform analysis in various experimental conditions are proposed.
q 2003 Elsevier Science B.V. All rights reserved.
Keywords: Molecular modeling; Time-resolved vibronic spectra; Quantitative spectral analysis; Polyenes; Diphenylpolyenes
1. Introduction

  

Source: Astakhov, Sergey - John von Neumann Institute for Computing, Forschungszentrum Jülich

 

Collections: Computer Technologies and Information Sciences; Physics