S.A. Astakhov, V.I. Baranov, L.A. Gribov Theory and methods of computational vibronic spectroscopy

S.A. Astakhov, V.I. Baranov, L.A. Gribov
Theory and methods of computational vibronic spectroscopy
Hauppauge, NY: Nova Science Publishers, 2008, 87 p.

Book Description:
This book discusses 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 in this book 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.

Table of Contents:
Preface
Introduction
1. The System of Parameters for Adiabatic Molecular Model in the Theory of Vibronic Spectra
2. Calculations of Stationary Vibronic Spectra with the Parametric Method
3. Modeling Time-Resolved Vibronic Spectra
4. Simulations of Dynamical Spectra and Inter-Isomer Transitions
5. Nonradiative Transitions in Gases under Optical Excitation
6. Conclusions
References
Index

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