An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2.
Lina UribeSara GómezTommaso GiovanniniFranco EgidiAlbeiro RestrepoPublished in: Physical chemistry chemical physics : PCCP (2021)
Accurate calculation of absorption spectra of aqueous NO2- requires rigorously sampling the quantum potential energy surfaces for microsolvation of NO2- with at least five explicit water molecules and embedding the resulting clusters in a continuum solvent accounting for the statistical weighted contributions of individual isomers. This method, which we address as ASCEC + PCM, introduces several desired features when compared against MD simulations derived QM/MM spectra: comparatively fewer explicit solvent molecules to be treated with expensive QM methods, the identification of equilibrium structures in the quantum PES to be used in further vibrational spectroscopy, and the unequivocal identification of cluster orbitals undergoing electronic transitions and charge transfer that originate the spectral bands.
Keyphrases
- molecular dynamics
- density functional theory
- ionic liquid
- high resolution
- bioinformatics analysis
- optical coherence tomography
- magnetic resonance
- monte carlo
- magnetic resonance imaging
- computed tomography
- contrast enhanced
- mass spectrometry
- escherichia coli
- risk assessment
- biofilm formation
- climate change
- quantum dots
- solid state
- dual energy