Advances in the theory and methods of computational vibronic spectroscopy

Details Advances in the theory and methods of computational vibronic spectroscopy Advances in the theory and methods of computational vibronic spectroscopy

2003-12-26

arxiv.org/abs/physics/0312147v1

Physics

Chemical Physics

to appear in "Advances in Laser and Optics Research", Nova Science Publishers, 2004

Scientific paper

We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented here show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and nonradiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.

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