Work

Fast prediction of anharmonic vibrational spectra for complex organic molecules

Year: 2024

Type: article

Abstract: Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable challenge. In this study, we propose an innovative approach for simulating vibrational spectra and attributing observed peaks to molecular motions, even when highly anharmonic, without the need for computationally expensive ab initio calculations. Our approach stems from the time-dependent stochastic self-consistent harmonic approximation to capture quantum nuclear fluctuations in atom dynamics while describing interatomic interaction through state-of-the-art reactive machine-learning force fields. Finally, we employ an isotropic charge model and a bond capacitor model trained on ab initio data to predict the intensity of IR and Raman signals.

Source: npj Computational Materials

DOI: 10.1038/s41524-024-01400-9

Authors: Mattia Miotto, Lorenzo Monacelli

Institutions: Italian Institute of Technology, École Polytechnique Fédérale de Lausanne, Sapienza University of Rome

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,290

Funders: European Commission, Horizon 2020 Framework Programme