METHODOLOGY FOR PROCESSING RAMAN SPECTRAL RESULTS: QUANTUM-CHEMICAL CALCULATION

Authors

  • B. Eshchanov, Sh. Ahmedov Chirchik State Pedagogical University

DOI:

https://doi.org/10.17605/OSF.IO/8JEY9

Keywords:

Raman spectroscopy, ab initio, benzene, bromobenzene, vibrational modes, potential barrier.

Abstract

Aromatic hydrocarbons - benzene and bromobenzene liquids were studied using Raman spectroscopy in the frequency range 0-5000 cm-1. Vibrational modes of molecules in different frequency ranges and their contribution to the shape of the spectral contour were analyzed using the semi-empirical method of quantum chemistry. The capabilities of the ORCA software for quantum-chemical calculations were demonstrated. The possibility of using a semi-empirical method to calculate the potential barriers of benzene and bromobenzene is shown.

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Published

2022-12-17

How to Cite

B. Eshchanov, Sh. Ahmedov. (2022). METHODOLOGY FOR PROCESSING RAMAN SPECTRAL RESULTS: QUANTUM-CHEMICAL CALCULATION. Web of Scientist: International Scientific Research Journal, 3(12), 459–470. https://doi.org/10.17605/OSF.IO/8JEY9

Issue

Vol. 3 No. 12 (2022): wos

Section

Articles