Ab initio calculation of K—shell ionization potentials for some fluorinated methanes and methanol

1977 ◽  
Vol 10 (2) ◽  
pp. 193-196 ◽  
Author(s):  
L.A. Curtiss ◽  
P.W. Deutsch
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Ionization Potentials ◽  
Shell Ionization

scholarly journals Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine

1997 ◽  
Vol 219 (1) ◽  
pp. 63-71 ◽  
Author(s):  
Marie-Pierre Habas ◽  
Isabelle Baraille ◽  
Christiane Larrieu ◽  
Max Chaillet
Keyword(s):  
Ab Initio ◽  
Electronic Spectrum ◽  
Ab Initio Calculation ◽  
Ionization Potentials

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

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