dorsal/arxiv
View SchemaAdvances in the theory and methods of computational vibronic spectroscopy
| Authors | S. A. Astakhov, V. I. Baranov, L. A. Gribov |
|---|---|
| Categories | |
| ArXiv ID | physics/0312147 |
| URL | https://arxiv.org/abs/physics/0312147 |
Abstract
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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"abstract": "We discuss semiempirical approaches and parametric methods developed for\nmodeling molecular vibronic spectra. These methods, together with databases of\nmolecular fragments, have proved efficient and flexible for solving various\nproblems ranging from detailed interpretation of conventional vibronic spectra\nand calculation of radiative transition probabilities to direct simulations of\ndynamical (time-resolved) spectra and spectrochemical analysis of individual\nsubstances and mixtures. A number of specific examples and applications\npresented here show the potential of the semiempirical approach for predictive\ncalculations of spectra and solution of inverse spectral problems. It is\nnoteworthy that these advances provide computational insights into developing\ntheories of photoinduced isomer transformations and nonradiative transitions in\npolyatomic molecules and molecular ensembles, theory of new methods for\nstandardless quantitative spectral analysis.",
"arxiv_id": "physics/0312147",
"authors": [
"S. A. Astakhov",
"V. I. Baranov",
"L. A. Gribov"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph",
"physics.optics"
],
"title": "Advances in the theory and methods of computational vibronic spectroscopy",
"url": "https://arxiv.org/abs/physics/0312147"
},
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