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Summary: COMPUTER SIMULATIONS IN MULTICOMPONENT MIXTURES
ANALYSIS BY THE TIME-RESOLVED VIBRONIC
SPECTROSCOPY
S.A.Astakhov
Vernadsky Institute of Geochemistry and Analytical Chemistry,
Russian Academy of Sciences, ul.Kosygina 19, Moscow, 117975 Russia
asa555@mail.ru
Advances in time-resolved vibronic (TRV) spectroscopy and
femtochemistry [1,2] cause the need of the development of adequate theory,
computational methods and molecular models suitable for the calculation,
interpretation and prediction of the spectra with time resolution in order to take
an information on molecular properties and features of the dynamics of excited
states. This kind of experiment (time-resolved) and corresponding theory open
new opportunities in spectral analysis of the milticomponent mixtures of
substances.
Semiempirical parametric method for the computer based modelling of
time-resolved vibronic spectra has been proposed. The method employs the
previously devised approach for the fragmental construction of molecular model
in excited states and calculation of the vibronic transition probabilities [3].
Advantages of the iterative numerical solution (in contrast to analytical methods)
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