XVII-ICSMV

DFT in a Computational calculation of normal vibrational modes for rhodamine B.

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Poster Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Carlos Alberto Carpio Amador (CINVESTAV)

Description

Density Functional Theory (DFT) is the best way to solve the Schrödinguer equation for a many-body system. Could be used to find the normal vibrational modes for a molecule, for a molecule assembled by many atoms the exact solution is hard to get. There are only a few articles with computational calculations of the vibrational modes of the markers, because the current development of the DFT theory is not sufficient and the computational requirements are highly expensive and not very accessible. For this reason, this work presents a general algorithm to use DFT and computational methods to solve this problem on vacuum. Comparing our results with experimental data, our percentual errors are minimal.

Reference

1. H. Watanabe, N. Hayazawa, Y. Inouye, S. Kawata.(2005). DFT Vibrational Calculations of Rhodamine 6G Adsorbed on Silver: Analysis of Tip-Enhanced Raman Spectroscopy. J. Phys. Chem. B 2005, 109, 5012-5020.

This work was supported by

1. C.A.Carpio Amador (2024).Determinación experimental de los modos vibracionales de la rodamina B y su comparación con cálculos DFT como entrenamiento para su futura aplicación en biomarcadores de Cáncer de Ovario (Tesis de Maestria en física ). CINVESTAV Unidad Zacatenco.