Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

Ana Borrego-Sánchez (1) , Madjid Zemmouche (2) , Javier Carmona-García (3) , Antonio Francés-Monerris (4, 5) , Pep Mulet (6) , Isabelle Navizet (2) , Daniel Roca-Sanjuán (3)

1 IACT - Instituto Andaluz de Ciencias de la Tierra
2 MSME - Laboratoire Modélisation et Simulation Multi-Echelle
3 ICMol - Instituto de Ciencia Molecular
4 LPCT - Laboratoire de Physique et Chimie Théoriques
5 Departamento de Quimica Fisica
6 Departamento de Matemáticas Área de Matemática Aplicada Facultad de Matemáticas

Domaines: Chimie théorique et/ou physique

Ana Borrego-Sánchez, Madjid Zemmouche, Javier Carmona-García, Antonio Francés-Monerris, Pep Mulet, et al.. Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface. Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3571-3582. ⟨10.1021/acs.jctc.0c01083⟩. ⟨hal-03261607⟩