Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures.
作者： Javier Cerezo , José Zúñiga , Alberto Requena , Francisco J. Ávila Ferrer , Fabrizio Santoro
DOI: 10.1021/CT4005849
关键词:
摘要: When large structural displacements take place between the ground state (GS) and excited (ES) minima of polyatomic molecules, choice a proper set coordinates can be crucial for reliable simulation vibrationally resolved absorption spectrum. In this work, we study two carotenoids that undergo from GS to ES different magnitude, small violaxanthin rather ones β-carotene isomers. Their finite-temperature (77 300 K) spectra are simulated at harmonic level, including Duschinsky effect, by time-dependent (TD) time-independent (TI) approaches, using (TD)DFT computed potential energy surfaces (PES). We adopted approaches construct PES, Adiabatic (AH) Vertical Hessian (VH) models and, AH, reference coordinate frames: Cartesian valence internal coordinates. Our results show when place, dramatically fail describe curv...
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