Fast prediction of anharmonic vibrational spectra for complex organic molecules

作     者：Mattia Miotto Lorenzo Monacelli 

作者机构：Istituto Italiano di Tecnologia(IIT)Center for Life Nano&Neuro ScienceViale Regina Elena 291Roma00161Italy Sapienza University of RomeDepartment of PhysicsPiazzale Aldo Moro5Rome00185Italy Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL)École Polytechnique Fédérale de Lausanne1015 LausanneSwitzerland 

出 版 物：《npj Computational Materials》 (计算材料学(英文))

年 卷 期：2024年第10卷第1期

页      面：694-702页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

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

主　　题：vibrational harmonic spectra 

摘      要：Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable *** 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 *** 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 ***,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.