Virtual spectrometer for radicals vibrations. 1. Polyacenes and fullerenes

TL;DR

This paper introduces a virtual spectrometer software that uses unrestricted Hartree-Fock calculations to simulate IR and Raman spectra of radicals, demonstrated on polyacenes and fullerenes, highlighting its capabilities and limitations.

Contribution

The paper presents a novel computational tool for simulating vibrational spectra of radicals, enabling analysis of large molecules with improved efficiency.

Findings

Successfully simulated IR and Raman spectra for polyacenes and fullerenes.

Identified strengths and limitations of the virtual spectrometer.

Discussed ongoing improvements to the software.

Abstract

A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR absorption and Raman scattering of large molecules. A number of test cases involving naphthalene and pentacene as well as fullerenes C60 and C70 will be discussed in order to point out strengths, limitations, and ongoing developments of the spectrometer.