Valence photoelectron spectrum of KBr: Effects of electron correlation
نویسندگان
چکیده
The valence photoelectron spectrum has been measured for molecular KBr. Experimental energies of the main and satellite structures have been ompared with the results of ab initio calculations based on molecular orbital theory including configuration and multiconfiguration interaction pproaches. Comparison between the experimental KBr spectrum and previously reported Kr valence photoelectron spectrum has also been erformed in order to find out if electron correlation is of the same importance in the valence ionized state of KBr as in the corresponding state of r. 2007 Elsevier B.V. All rights reserved.
منابع مشابه
Spectroscopic behavior of halogen photodesorption from alkali halides under UV and VUV excitation
The photostimulated desorption yield of neutral halogen atoms from KI, KBr, and RbI at several temperatures has been measured in the photon energy range between 5 and 30 eV using synchrotron radiation and quadrupole mass spectrometry. The features observed in the desorption yield are slightly correlated with the structures of the absorption spectra of each investigated material. The behavior of...
متن کاملPhotoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.
The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions are in a valence rather than a dipole-...
متن کاملValence anions of N-acetylproline in the gas phase: computational and anion photoelectron spectroscopic studies.
We report the photoelectron spectrum of anionic N-acetylproline, (N-AcPro)(-), measured with 3.49 eV photons. This spectrum, which consists of a band centered at an electron binding energy of 1.4 eV and a higher energy spectral tail, confirms that N-acetylproline forms a valence anion in the gas phase. The neutrals and anions of N-AcPro were also studied computationally at the B3LYP∕6-31++G(d,p...
متن کاملThe valence electronic structure and conformational flexibility of epichlorohydrin.
The electronic structure of epichlorohydrin is investigated in the whole valence region by a combined experimental and theoretical study. The issue of controversial assignments of the molecular electronic structure is here addressed. Photoelectron spectra (PES) and Threshold Photoelectron spectra (TPES) of room temperature molecules in the gas phase are recorded. Geometries and energies of the ...
متن کاملSynthesis of CuFeS2 Nanoparticles by One-pot Facile Method
Monodisperse copper-iron-sulfide (CuFeS2) nanoparticles as the infrared light absorbing material (chalcopyrite, 0.65 eV), were synthesized based on facile, one step heating up method, by dissolving of CuCl, FeCl3 and SC(NH2)2 as precursors in oleylamine (OLA) alone or in combination with oleic acid (OA) and 1-octadecene (ODE) as solvent. The phase, size, morphology, and size distribution were c...
متن کامل