2003/12/26 by S. A. Astakhov, Sergey A. Astakhov, V. I. Baranov +6
Chemistry · Engineering · Environmental Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electrochemical Analysis and Applications #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Optics (physics.optics) #Water Quality Monitoring and Analysis #physics.chem-ph #physics.comp-ph #physics.optics
paper · pdf · doi:10.48550/arxiv.physics/0312147
to appear in "Advances in Laser and Optics Research", Nova Science Publishers, 2004
arxiv created 2003/12/26 · openalex publication_date 2003/12/26 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.