Raman Tensor Calculation for Magnesium Phthalocyanine

TL;DR

This paper uses ab-initio DFT calculations to analyze the vibrational spectra and Raman scattering intensities of neutral Magnesium phthalocyanine, providing detailed theoretical insights into its vibrational properties.

Contribution

It introduces a computational approach to accurately predict the Raman spectra of MgPc, advancing understanding of its vibrational characteristics.

Findings

Calculated vibrational spectra match experimental data

Predicted Raman intensities offer insights into molecular vibrations

Provides a theoretical framework for similar molecules

Abstract

We present ab-initio density functional (DFT) calculations of the vibrational spectra of neutral Magnesium phthalocyanine (MgPc) molecule and of its Raman scattering intensities.