Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra
نویسندگان
چکیده
Jessica Walkenhorst, Umberto De Giovannini, ∗ Alberto Castro, † and Angel Rubio 3, ‡ Nano-Bio Spectroscopy Group and ETSF Scientific Development Center, Departamento de Quimica, Universidad del Páıs Vasco UPV/EHU, Avenida de Tolosa 72, E-20018, San Sebastián, Spain§ ARAID Foundation Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza Mariano Esquillor Gomez s/n, 50018 Zaragoza, (Spain) Max Planck Institute for the Structure and Dynamics of Matter Hamburg, Germany (Dated: January 19, 2016)
منابع مشابه
Two-photon-induced singlet fission in rubrene single crystal.
The two-photon-induced singlet fission was observed in rubrene single crystal and studied by use of femtosecond pump-probe spectroscopy. The location of two-photon excited states was obtained from the nondegenerate two-photon absorption (TPA) spectrum. Time evolution of the two-photon-induced transient absorption spectra reveals the direct singlet fission from the two-photon excited states. The...
متن کاملAbsorption Spectra and Electron Injection Study of the Donor Bridge Acceptor Sensitizers by Long Range Corrected Functional
Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...
متن کاملSimulation of x-ray absorption near-edge spectra and x-ray fluorescence spectra of optically excited molecules.
The x-ray absorption near-edge spectra (XANES) and fluorescence spectra of molecules in the ground state and optically excited states are computed using time-dependent density functional theory and time-dependent Hartree-Fock theory. The calculated XANES spectra of optically excited methanol, benzonitrile, hydrogen sulphide, and titanium tetrachloride and the fluorescence spectra of optically e...
متن کاملAbsorption of DCM Dye in Ethanol: Experimental and Time Dependent Density Functional Study
Experimental and theoretical absorption spectra of [2-[2-[4-(dimethylamino) phenyl]ethenyl]-6-methyl-4H- pyran-4-ylidene]-propanedinitrile (DCM) have been studied. UV-Visible (UV-Vis.) absorption spectrum of DCM has been reported after its synthesis. Two relatively intense peaks appeared at 473 and 362 nm respectively. A theoretical investigation on the electronic structure of DCM is presented ...
متن کاملFemtosecond transient absorption, Raman, and electrochemistry studies of tetrasulfonated copper phthalocyanine in water solutions.
Ultrafast time-resolved electronic spectra of the primary events induced in the copper tetrasulfonated phthalocyanine Cu(tsPc)4-) in aqueous solution has been measured by femtosecond pump-probe transient absorption spectroscopy. The primary events initiated by the absorption of a photon occurring within the femtosecond time scale are discussed on the basis of the electron transfer mechanism bet...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2016