It is shown that fundamental concepts of the theory of molecular spectra (energy levels and transition probabilities) can be used to build a system of equations describing not only intramolecular processes (temporal changes of spectra) but also chemical transformations. To this end, resonant levels with wave functions that describe the chemical transformations and allow their ab initio probabilities to be evaluated are introduced. As a result, computational experiments aimed at predicting the process development and its optimization are possible.
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L. A. Gribov and V. I. Baranov, Theory and Methods for Calculating Molecular Processes: Spectra, Chemical Transformations and Molecular Logic [in Russian], KomKniga, Moscow (2006).
M. V. Vol’kenshtein, L. A. Gribov, M. A. El’yashevich, and B. I. Stepanov, Molecular Vibrations [in Russian], Nauka, Moscow (1972).
L. A. Gribov, Molecular Vibrations, KomKniga, Moscow (2009).
L. A. Gribov, Dokl. Akad. Nauk, 467, No. 1, 26–28 (2016) [L. A. Gribov, Dokl. Phys., 61, No. 3, 105–107 (2016)].
L. A. Gribov, Elements of Quantum Theory of the Structure and Properties of Molecules [in Russian], Izd. Dom Intellekt, Dolgoprudnyi (2010).
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 84, No. 2, pp. 181–185, March–April, 2017.
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Gribov, L.A. From a Spectral Theory to a Theory of Chemical Transformations. J Appl Spectrosc 84, 207–210 (2017). https://doi.org/10.1007/s10812-017-0452-0
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DOI: https://doi.org/10.1007/s10812-017-0452-0