A New Scheme of Shell Model Potential for Hydrogen System

2010 ◽  
Vol 156-157 ◽  
pp. 1590-1593
Author(s):  
Xun Wang ◽  
Hong Sun ◽  
Yue Hua Wang ◽  
Zhen Ning Ma ◽  
Qing Jie Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Level ◽  
Ab Initio ◽  
Shell Model ◽  
Ab Initio Calculation ◽  
Geometry Optimization ◽  
Model Potential ◽  
Trigonometric Function ◽  
Hydrogen System ◽  
Calculation Results

The shell model (SM) can simulate dipole and other properties concerning electrons. In this paper, an new scheme of SM potential is developed. Unlike the traditional SM, there are no harmonic spring between core and shell, and the potential functions are Coulomb potential multiplied by trigonometric function. The parameters of SM for hydrogen system were fitted by electronic structure data, which is from quantum chemistry ab initio calculation of H, + 2 H and 2 H . And the potential was examined by calculating the most stable structure of H2 and + 2 H by geometry optimization globally, which is agree with the ab initio calculation results. Furthermore, even the energy level of H atom can be calculated by this scheme SM potential, but the reasonable results can not obtained.

Ab initio calculation of the electronic structure of the [Co(CN)6]3− ion

1979 ◽  
Vol 60 (2) ◽  
pp. 257-260 ◽  
Author(s):  
Mitsuru Sano ◽  
Hideo Yamatera ◽  
Yasuyo Hatano
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation

Ab-initio calculation of the electronic structure and energetics of the unreconstructed Au(001) surface

1993 ◽  
Vol 280 (3) ◽  
pp. 398-414 ◽  
Author(s):  
R. Eibler ◽  
H. Erschbaumer ◽  
C. Temnitschka ◽  
R. Podloucky ◽  
A.J. Freeman
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation

AB initio calculation of the atomic and electronic structure for Sb adsorbed on GaAs(110)

1993 ◽  
Vol 43 (9-10) ◽  
pp. 1003-1007 ◽  
Author(s):  
Wolf Gero Schmidt ◽  
Bernd Wenzien ◽  
Friedhelm Bechstedt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Atomic And Electronic Structure

Syntheses, geometry optimization, and electronic structure of N-and C-substituted benzonaphthyridines

2006 ◽  
Vol 60 (1) ◽  
Author(s):  
M. Deska ◽  
W. Śliwa
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
13C Nmr ◽  
Effective Charge ◽  
Nmr Spectra ◽  
Geometry Optimization ◽  
13C Nmr Spectra ◽  
Derivatives Of ◽  
Hydroxyethyl Group

AbstractSynthesis of N-and C-substituted derivatives of benzo[h][1,6]naphthyridine, bearing 2-hydroxyethyl group has been made by quaternization reaction and by condensation of corresponding methylbenzonaphthyridines with formaldehyde. For six derivatives of isomeric benzo[c][1,5]-, benzo[h][1,6]-, and benzo[f][1,7]naphthyridines the 13C NMR spectra are discussed.For ten compounds the geometry was optimized with the AM1 and, in one case also with the ab initio 6–31G method; their effective charge values have also been calculated.

Ab initio calculation of the electronic structure and the barrier to pyramidal inversion for H3S+

1974 ◽  
Vol 28 (2) ◽  
pp. 182-185 ◽  
Author(s):  
Tokio Yamabe ◽  
Tatsuhiro Aoyagi ◽  
Shinichi Nagata ◽  
Hideki Sakai ◽  
Kenichi Fukui
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Pyramidal Inversion

Ab initio calculation of the electronic structure of the Ni(CN)42− ion

1971 ◽  
Vol 10 (5) ◽  
pp. 522-525 ◽  
Author(s):  
J. Demuynck ◽  
A. Veillard ◽  
G. Vinot
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation
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