Yevgen Syetov. Performance of Rijcosx approximation in modeling of excited state intramolecular proton transfer

Natural Sciences / Physics / Optics

Submitted on: Mar 08, 2021, 04:01:29

Description: Results of calculations of structure, vibrations, vertical transitions and features of potential energy surface in the ground and first excited states of an isolated molecule of 2-(2'-hydroxyphenyl)benzoxazole by density functional theory and time-dependent density functional theory in conventional approach and RIJCOSX approximation are considered. It is found that results obtained by the RIJCOSX approximation are close to those obtained by conventional approach for the properties of the ground state and vertical transitions. RIJCOSX approximation provides good correspondence of values for geometrical parameters and relative energies of the structures in the excited state. For calculated vibrations in the excited state the difference in frequency reaches 40 cm-1 and there are permutation of modes and difference in forms.

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