J Chem Theory Comput 2021 May 11. Epub 2021 May 11.
Instituto de Ciencia Molecular, Universitat de València, P.O. Box 22085, València, Spain.
Theoretical determinations of absorption cross sections (σ) in the gas phase and molar extinction coefficients (ε) in condensed phases (water solution, interfaces or surfaces, protein or nucleic acids embeddings, etc.) are of interest when rates of photochemical processes, = ∫ ϕ(λ) σ(λ) (λ) dλ, are needed, where ϕ(λ) and (λ) are the quantum yield of the process and the irradiance of the light source, respectively, as functions of the wavelength λ. Efficient computational strategies based on single-reference quantum-chemistry methods have been developed enabling determinations of line shapes or, in some cases, achieving rovibrational resolution. Read More