Relativistic Dirac-Fock-Slater orbital binding energies and one-electron transition energies Cu XVI–XIX, Zn XVII–Zn XX, Ag XI–Ag XIX, and Sn XVIII–Sn XXIII

1978 ◽  
Vol 21 (1) ◽  
pp. 77-90 ◽  
Author(s):  
K. Rashid
Author(s):  
А.Kh. Inoyatov ◽  
L.L. Perevoshchikov ◽  
A. Kovalík ◽  
D.V. Filosofov ◽  
Yu.V. Yushkevich ◽  
...  

2011 ◽  
Vol 181-182 ◽  
pp. 348-351
Author(s):  
Yi Ding ◽  
Xiao Jun Xu ◽  
Zhang Hua Gan ◽  
Rui Xiong ◽  
Hai Lin Liu

TiO2 nanoparticles doped with different cobalt concentrations were fabricated by using so-gel method. The crystal structures and the morphology of the samples were characterized by using x-ray diffractmetry (XRD) and transmission electron microscopy (TEM), respectively. It was found that all the samples are anatase phase and the nanoparticles are of the size around 10 nm. Investigations of the binding energies of different element with X-ray photoelectron spectrometry (XPS) revealed that Co ions are in Co2+ state and take the substitutional sites. No Co clusters were detected in the samples. The optical absorption properties of the samples were studied by using UV-vis absorption spectroscopy. It was noticed that cobalt doped TiO2 has a significant visible light absorption in contrast to pure TiO2: besides a noticeable red shift in absorption edge, an extra visible light absorption peak appears at a wavelength around 600 nm. The visible absorption in cobalt doped TiO2 may attribute to the electron transition from impurity levels induced by the substitutional Co ions and the oxygen vacancies to the conduct band.


1994 ◽  
Vol 72 (3) ◽  
pp. 471-483 ◽  
Author(s):  
Dake Yu ◽  
Arvi Rauk ◽  
David A. Armstrong

Ab initio calculations were performed on several aquo complexes of NH2•, and NH3•+, and on monomeric parent species. The geometries were optimized at the HF/6-31 + G* level and the vibrational frequencies were calculated. The total energies and the binding energies of complexes were evaluated at the MP2/6-31 + G* + ZPE level of theory. Gas and aqueous solution phase thermodynamic properites of NH2• and NH3•+ and several other species were calculated. The examination of solution phase properties of the radicals was facilitated by study of the structures and transition energies of aquo complexes. H-bonding interaction energies decreased in the order [Formula: see text] but were generally stronger than σ–σ* interactions involving the unpaired electron. From calculations with the CIS method, the weak absorption observed at 520 nm for aqueous NH2• is confirmed as a 2B1 → 2A1 transition, while the stronger NH2• absorption occurring below 250 nm and the absorption of NH3•+, which rises monotonically below 370 nm, are attributed to solvent-to-solute charge transfer bands. The solution free energies and related E0 values for NH2• and NH3•+ are in agreement with those of Stanbury. The ab initio structure studies show that water protons are bound to N, and proton transfer from solvent in reaction [18], NH2• + e− + H2O → NH3 + OH−, is likely to be the dominant redox reaction of NH2• in alkaline solution. The free energy of solution of NH3•+ is shown to be larger than that of [Formula: see text].


2014 ◽  
Vol 904 ◽  
pp. 195-199
Author(s):  
Yuan Fang Hu ◽  
Guang Hua Nie

N-Hexyl-4-(thiophen-2-yl)-1,8-naphthalimide (HTNI) is one of the 1,8-naphthalimide derivatives with excellent fluorescence property. A scheme of time-dependent density functional theory (TDDFT) and configuration interaction singles (CIS) approach in conjunction with polarizable continuum models (PCMs) are employed to make a detailed investigation of the emitting energy. The transition energies of absorption and emission are computed using five exchange-correlation (XC) functionals, B3LYP, PBE0, M06, CAM-B3LYP, and wB97XD as well as 6-31G* and 6-31+G* basis sets. The results show that the predicted emitting energies as well as the absorption ones are dominated mainly by XC functional to be used. By comparing the calculated electron transition energies to experimental observations, it is found that PBE0 functional in combination with 6-31G* basis set is the best method to reproduce the experimental spectra of HTNI.


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