We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth. (C) 2013 Elsevier BAT. All rights reserved.
MOSCA CONTE, A., Violante, C., Missori, M., Bechstedt, F., Teodonio, L., Ippoliti, E., et al. (2013). Theoretical optical spectroscopy of complex systems. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 189, 46-55 [10.1016/j.elspec.2013.02.002].
Theoretical optical spectroscopy of complex systems
MOSCA CONTE, ADRIANO;PULCI, OLIVIA
2013-01-01
Abstract
We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth. (C) 2013 Elsevier BAT. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
