scholarly journals Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N2

2005 ◽  
Vol 70 (7) ◽  
pp. 881-904 ◽  
Author(s):  
Masahiro Ehara ◽  
Mayumi Ishida ◽  
Hiroshi Nakatsuji
Keyword(s):  
Configuration Interaction ◽  
Energy Region ◽  
Lower Energy ◽  
Up States ◽  
Satellite Spectrum ◽  
Cluster Configuration ◽  
Lower Energy Region

Outer- and inner-valence ionization spectra of CO and N2 were studied by the SAC-CI (symmetry-adapted-cluster configuration-interaction) general-R method. Fine details of experimental spectra of these molecules were reproduced and quantitative assignments of the peaks were proposed. Both outer- and inner-valence satellites were classified into the shake-up states including the valence or Rydberg excitations. For CO, theoretical satellite spectrum up to 50 eV was presented and the nine bands of 22-50 eV observed by EMS and eight bands of 22-34 eV by XPS (C-K) were characterized in detail. Numerous satellite peaks with distributed intensity were obtained and some of them, especially for bands 4, 5, 6 and 7, were predominantly described by triple-electron processes. For N2, the spectrum up to 45 eV was calculated and the complex satellite peaks observed by XPS in the lower energy region 20-33 eV were interpreted. The detailed assignments for the (2σg-1) satellite states in the higher-energy region 33-45 eV were also presented.

Influence of Nd-Doping on Electronic Structure and Optical Properties of ZnO

2014 ◽  
Vol 941-944 ◽  
pp. 658-661
Author(s):  
Lan Li Chen ◽  
Hong Duo Hu ◽  
Zhi Hua Xiong
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conduction Band ◽  
First Principles ◽  
Energy Region ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Level Shifts ◽  
Lower Energy Region

A detailed first-principles study of electronic structure and optical properties of Nd-doping ZnO with various concentrations of Nd was performed using density functional theory. The results show that the band gap of Nd-doping ZnO slightly widens with the increasing Nd concentration, this is because the conduction band undergoes a greater shift toward the lower-energy region than the valence band, which is agreement with experimental results. Furthermore, in comparison to pure-ZnO, the Fermi level shifts into the conduction band after Nd-doping ZnO. And the calculated result of imaginary part of dielectric function of Nd-doping ZnO shows that there is a sharp peak in the lower-energy region, which is due to the electrons transition between d-d orbital of Nd atom.

Ion-Molekül-Reaktionen und Ladungsaustausch bei Stößen von O– auf O2 / Ion-Molecule Reactions and Charge Transfer in Collisions of O– on O2

1977 ◽  
Vol 32 (1) ◽  
pp. 13-16
Author(s):  
D. Vogt ◽  
W. Dreves ◽  
J. Mischke
Keyword(s):  
Charge Transfer ◽  
Cross Section ◽  
Charge Exchange ◽  
Energy Region ◽  
Lower Energy ◽  
Sharp Maximum ◽  
Ion Molecule Reactions ◽  
Low Energies ◽  
Lower Energy Region ◽  
The Cross

Abstract Investigations of the cross section for the reaction O- + O2 → O2- + O have been made for laboratory kinetic energies 0-100 eV. The reaction shows a sharp maximum in the cross section at low energies (5 eV lab.). By the use of the primary ion 18O- it can be shown that above 20 eV (lab.) there is only charge exchange whereas in the lower energy region ion-molecule-reactions as well as charge exchange occure. The reaction O- + O2 → O+ + … has also been observed above 27 eV (lab.).

New measurement of the Li8(α,n)B11 reaction in a lower-energy region below the Coulomb barrier

2017 ◽  
Vol 95 (5) ◽  
Author(s):  
S. K. Das ◽  
T. Fukuda ◽  
Y. Mizoi ◽  
H. Ishiyama ◽  
H. Miyatake ◽  
...  
Keyword(s):  
Coulomb Barrier ◽  
Energy Region ◽  
Lower Energy ◽  
Lower Energy Region

Coupled-Cluster Study of the Lower Energy Region of the Ground Electronic State of the HSO2 Potential Energy Surface

2015 ◽  
Vol 119 (32) ◽  
pp. 8734-8743 ◽  
Author(s):  
Diana Rodríguez-Linares ◽  
Gabriel N. Freitas ◽  
Maikel Y. Ballester ◽  
Marco Antonio Chaer Nascimento ◽  
Juan D. Garrido
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Electronic State ◽  
Energy Region ◽  
Lower Energy ◽  
Energy Surface ◽  
Ground Electronic State ◽  
Coupled Cluster ◽  
Lower Energy Region
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