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Title: Quantum-chemical study of electronically excited states ofprotolytic forms of vanillic acid
Authors: Vusovich, O. V.
Tchaikovskaya, O. N.
Sokolova, I. V.
Vasileva, N. Y.
Keywords: винилиновая кислота; квантово-химические исследования; дезактивация; электронно-возбужденные состояния; протеолитические формы
Issue Date: 2015
Publisher: SPIE
Citation: Quantum-chemical study of electronically excited states ofprotolytic forms of vanillic acid / O. V. Vusovich [et al.] // Proceedings of SPIE. — 2015. — Vol. 9810 : Atomic and Molecular Pulsed Lasers XII : International Conference, 13–18 September 2015, Tomsk, Russian Federation : [proceedings]. — [98100F, 7 p.].
Abstract: The paper describes an analysis of possible ways of deactivation of electronically excited states of 4-hydroxy- 3-methoxy-benzoic acid (vanillic acid) and its protolytic forms with the use of quantum-chemical methods INDO/S (intermediate neglect of differential overlap with a spectroscopic parameterization) and MEP (molecular electrostatic potential). The ratio of radiative and non-radiative deactivation channels of the electronic excitation energy is established. The rate constants of photophysical processes (internal and intercombination conversions) occurring after the absorption of light in these forms are evaluated.
Appears in Collections:Материалы конференций

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