10.1021/acs.jctc.9b00512.s001
Martin Brehm
Martin
Brehm
Martin Thomas
Martin
Thomas
Computing Bulk Phase Resonance Raman Spectra from
ab Initio Molecular Dynamics and Real-Time TDDFT
American Chemical Society
2019
bulk phase systems
bulk phase RR spectrum
RR spectra
novel approach
RR spectrum
anharmonic effects
Real-Time TDDFT
time-dependent density
ab Initio Molecular Dynamics
laser wavelengths
Bulk Phase Resonance Raman Spectra
resonance Raman
ab initio
2019-06-25 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Computing_Bulk_Phase_Resonance_Raman_Spectra_from_ab_Initio_Molecular_Dynamics_and_Real-Time_TDDFT/8337152
We
present our novel approach for computing resonance Raman (RR)
spectra of periodic bulk phase systems from ab initio molecular dynamics,
including solvent influence and some anharmonic effects. Based on
real-time time-dependent density functional theory, we obtain the
RR spectra for all laser wavelengths in one pass. We compute the RR
spectrum of uracil in aqueous solution, which is in good agreement
with experiment. This is the first simulation of a bulk phase RR spectrum.