Fast prediction of anharmonic vibrational spectra for complex organic molecules  

作　　者：Mattia Miotto Lorenzo Monacelli 

机构地区：[1]Istituto Italiano di Tecnologia(IIT),Center for Life Nano&Neuro Science,Viale Regina Elena 291,Roma,00161,Italy [2]Sapienza University of Rome,Department of Physics,Piazzale Aldo Moro,5,Rome,00185,Italy [3]Theory and Simulation of Materials(THEOS),and National Centre for Computational Design and Discovery of Novel Materials(MARVEL),École Polytechnique Fédérale de Lausanne,1015 Lausanne,Switzerland

出　　处：《npj Computational Materials》2024年第1期694-702,共9页计算材料学(英文)

基　　金：L.M.acknowledges the European Union under the program H2020 for the MSCA individual fellowship,grant number 101018714。

摘　　要：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.

关 键 词：VIBRATIONAL HARMONIC SPECTRA 

分 类 号：O56[理学—原子与分子物理]