The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute–Solvent Interactions and Non-Adiabatic Couplings

The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute–Solvent Interactions and Non-Adiabatic Couplings

In this contribution, we report a computational study of the vibrational Resonance Raman (vRR) spectra of cytosine in water, on the grounds of potential energy surfaces (PES) computed by time-dependent density functional theory (TD-DFT) and CAM-B3LYP and PBE0 functionals. Cytosine is interesting bec...

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Bibliographic Details
Main Authors: Qiushuang Xu, Yanli Liu, Meishan Wang, Javier Cerezo, Roberto Improta, Fabrizio Santoro
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
vibrational Resonance Raman
vibronic effects
non-adiabatic couplings
solute–solvent interactions
DNA
Online Access:https://www.mdpi.com/1420-3049/28/5/2286

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https://www.mdpi.com/1420-3049/28/5/2286

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