Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push–pull systems: a TDDFT and CASPT2 comparison

• DOI: 10.1039/d2cp04401c
• Publication Date: 2022-11-07T13:20:52Z
• Authors: Adalberto V. Sanc...; Leandro R. Marques; Antonio C. Borin; Rômulo A. Ando
• Keywords: Computer Simulation; Electronics; Vibration; Models, Biological; Density Functional Theory

TDDFT and XMS-CASPT2 methods were applied to simulate the vibronic and resonance Raman (RR) spectra of a push–pull model system, 4-nitroaniline (pNA) and its anion ([pNA]−), within the Independent Mode Displaced Harmonic Oscillator (IMDHO) model.