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

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.).

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

NEUTRONS TRANSFER IN THE REACTION 22Ne+197Au AT ENERGY REGION NEAR COULOMB BARRIER

Exotic Nuclei ◽  
2017 ◽  
Author(s):  
N. A. Demekhina ◽  
A. R. Balabekyan ◽  
B. M. Hue ◽  
Yu. E. Penionzhkevich ◽  
N. K. Skobelev
Keyword(s):  
Coulomb Barrier ◽  
Energy Region

Dipped adcluster model study for the end-on chemisorption of O2 on an Ag surface

1992 ◽  
Vol 70 (2) ◽  
pp. 404-408 ◽  
Author(s):  
Hiroshi Nakatsuji ◽  
Hiromi Nakai
Keyword(s):  
Ground State ◽  
Cluster Model ◽  
Lower Energy ◽  
Theoretical Study ◽  
Coupling Model ◽  
Spin Coupling ◽  
Adsorbed Species ◽  
Net Charge ◽  
Model Study ◽  
Lower Energy Region

Theoretical study for the end-on adsorption of an O2 molecule on an Ag surface is carried out with the use of the dipped adcluster model (DAM). The adcluster of AgO2 is taken and the highest spin coupling model is employed. Electron transfer from the bulk metal to the adcluster considered by DAM is important for the occurrence of the chemisorption, and this cannot be described by the small-size cluster model. Electron correlations are also quite important and are described by the SD-CI method based on the corresponding parent configurations. In the end-on geometry, the superoxide species is the ground state, and there are no peroxide species in the lower energy region. The calculated adsorption energy compares reasonably with the experimental value. The O—O axis of the superoxide is inclined by 70°–80° from the surface normal. The outside oxygen atom of the adsorbed species seems to be more reactive than the inside one, while the net charge on the former is smaller than that on the latter. Keywords: DAM (dipped adcluster model), silver, superoxide, chemisorption.

Structures and Electronic Spectroscopy of Rhodium-Based Complexes: a Theoretical Study on Promising Optical Materials

2011 ◽  
Vol 284-286 ◽  
pp. 2288-2291
Author(s):  
Yuan Ru Guo ◽  
Qing Jiang Pan
Keyword(s):  
Photocatalytic Activity ◽  
Lower Energy ◽  
Optical Materials ◽  
Theoretical Study ◽  
Electronic Spectroscopy ◽  
Bidentate Ligand ◽  
Structural Description ◽  
Td Dft ◽  
Lower Energy Region ◽  
Fine Tune

A series of rhodium-based complexes were explored theoretically to understand their application in optical materials and potential photocatalytic activity. Better structural description of [RhAu(CNH)2(PH2CH2PH2)2]2+ (1) were achieved with the ab initio MP2, XαVWN, and SVWN methods. To fine-tune the electronic spectroscopy, two analogues of 1 were taken into account by varying its Au metal center and bridging bidentate ligand. The experimental spectra were well reproduced by our TD-DFT calculations. It was shown that the lowest-energy absorption of homobimetallic Rh-Rh complex occurs in lower-energy region than those of heterobimetallic Rh-Au complexes.

Determination of the lattice translation across {110} APBs in GaAs

1988 ◽  
Vol 46 ◽  
pp. 600-601
Author(s):  
D.R. Rasmussen ◽  
N.-H. Cho ◽  
C.B. Carter
Keyword(s):  
Grain Boundaries ◽  
Lower Energy ◽  
Antiphase Boundary ◽  
The Other ◽  
Boundary Structure ◽  
Interface Plane ◽  
Inversion Symmetry ◽  
High Angle ◽  
Equilibrium Distance

Domains in GaAs can exist which are related to one another by the inversion symmetry, i.e., the sites of gallium and arsenic in one domain are interchanged in the other domain. The boundary between these two different domains is known as an antiphase boundary [1], In the terminology used to describe grain boundaries, the grains on either side of this boundary can be regarded as being Σ=1-related. For the {110} interface plane, in particular, there are equal numbers of GaGa and As-As anti-site bonds across the interface. The equilibrium distance between two atoms of the same kind crossing the boundary is expected to be different from the length of normal GaAs bonds in the bulk. Therefore, the relative position of each grain on either side of an APB may be translated such that the boundary can have a lower energy situation. This translation does not affect the perfect Σ=1 coincidence site relationship. Such a lattice translation is expected for all high-angle grain boundaries as a way of relaxation of the boundary structure.

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