- Journal Article
We analyze resonance Raman spectra of the nucleobase uracil in the short-time approximation calculated with multiconfigurational methods. We discuss the importance of static electron correlation by means of density-matrix renormalization group self-consistent field (DMRG-SCF) calculations. Our DMRG-SCF results reveal that a minimal active orbital space that leads to a qualitatively correct description of the resonance Raman spectrum of uracil should encompass parts of the σ/σ* bonding/anti-bonding orbitals of the pyrimidine ring. We trace these findings back to the considerable entanglement between the σ/σ* bonding/anti-bonding as well as valence π/π* orbitals in the excited-state electronic structure of uracil, which indicates non-negligible non-dynamical correlation effects that are less pronounced in the electronic ground state Show more
Journal / seriesChemPhysChem
Pages / Article No.
Organisational unit03736 - Reiher, Markus / Reiher, Markus
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