Ab Initio Calculation of Resonance Raman Cross Sections Based on Excited State Geometry Optimization

2010 ◽  
Vol 114 (43) ◽  
pp. 11681-11690 ◽  
Author(s):  
J. F. Gaff ◽  
S. Franzen ◽  
B. Delley
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Cross Sections ◽  
Ab Initio Calculation ◽  
Resonance Raman ◽  
Geometry Optimization ◽  
Excited State Geometry Optimization

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 cross sections for electron impact vibrational excitation of CO via the 2Π shape resonance

2016 ◽  
Vol 144 (10) ◽  
pp. 104303 ◽  
Author(s):  
Michael F. Falcetta ◽  
Mark C. Fair ◽  
Emily M. Tharnish ◽  
Lorna M. Williams ◽  
Nathan J. Hayes ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Impact ◽  
Cross Sections ◽  
Ab Initio Calculation ◽  
Vibrational Excitation ◽  
Shape Resonance ◽  
The Cross
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