Using Density Functional Theory Approach for Vibrational Analysis

Dr. Jayant Balwant Patwardhan

Using Density Functional Theory Approach for Vibrational Analysis

June 2022

Vol-1, Issue-2

Paper ID: 17641

ISSN: 2395-4396

Downloads: 0

Abstract & Details

Research Area

Physics

Keywords

Geometry Optimization Vibrational Analysis Electronic.

Abstract

Vibrational spectroscopy is more than just an analytical instrument. A molecule's electrical structure, bond strength, and conformational flexibility are recorded in the normal vibrational modes. This information can only be accessed via local vibration modes and their associated local features, which is why regular vibrational modes are often delocalized. For determining a molecule's electronic structure, the Density Functional Theory (DFT) approach, notably the hybrid functional method, has developed into a potent quantum chemistry instrument. Density functional theory (B3LYP) approaches invoked by the 6-31G (d,p) basis set optimized geometrical parameters, atomic charges, vibrational wavenumbers, and vibrational frequency intensities of cuscohygrine in the ground state. Predicted FTIR and FT-Raman spectra of molecule based on the optimised chemical structure.

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Author Information

#	Name	Institute / Affiliation
1	Dr. Jayant Balwant Patwardhan	Associate Professor, Department of Physics, Pratap College, Amalner, Jalgaon, Maharashtra

How to Cite

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APA Style

Patwardhan, Dr. Jayant Balwant (2022). Using Density Functional Theory Approach for Vibrational Analysis. International Journal of Advance Research and Innovative Ideas In Education, 1(2), 407-411.

MLA Style

Patwardhan, Dr. Jayant Balwant. "Using Density Functional Theory Approach for Vibrational Analysis." International Journal of Advance Research and Innovative Ideas In Education, vol. 1, no. 2, 2022, pp. 407-411.

IEEE Style

Dr. Jayant Balwant Patwardhan, "Using Density Functional Theory Approach for Vibrational Analysis," International Journal of Advance Research and Innovative Ideas In Education, vol. 1, no. 2, pp. 407-411, 2022.

Vancouver Style

Patwardhan Dr. Jayant Balwant. Using Density Functional Theory Approach for Vibrational Analysis. International Journal of Advance Research and Innovative Ideas In Education. 2022;1(2):407-411.

Harvard Style

Patwardhan, Dr. Jayant Balwant (2022) 'Using Density Functional Theory Approach for Vibrational Analysis', International Journal of Advance Research and Innovative Ideas In Education, 1(2), pp. 407-411.

Chicago Style

Patwardhan, Dr. Jayant Balwant. "Using Density Functional Theory Approach for Vibrational Analysis." International Journal of Advance Research and Innovative Ideas In Education 1, no. 2 (2022): 407-411.

Turabian Style

Patwardhan, Dr. Jayant Balwant. "Using Density Functional Theory Approach for Vibrational Analysis." International Journal of Advance Research and Innovative Ideas In Education 1, no. 2 (2022): 407-411.