Adsorption of CsCl on porous SiO 2 glass surface: experimental results and ab-initio calculations

2016 ◽  
Vol 440 ◽  
pp. 70-75
Author(s):  
D.C. Lago ◽  
M. Nuñez ◽  
M.O. Prado
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Glass Surface ◽  
Experimental Results

STRUCTURE AND BINDING ENERGIES OF SMALL Agn(NH3)m COMPLEXES

1996 ◽  
Vol 03 (01) ◽  
pp. 177-181 ◽  
Author(s):  
W. RADLOFF ◽  
H.-H. RITZE ◽  
TH. FREUDENBERG ◽  
K. WEYERS
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Energies ◽  
Experimental Results

We report on results of ionization and fragmentation studies of small silver-ammonia heteroclusters. By comparison of the experimental results with ab-initio calculations we have obtained first information about the structure and binding energies of these complexes.

Theoretical Strength of Metals and Intermetallics from First Principles

2005 ◽  
Vol 482 ◽  
pp. 33-38 ◽  
Author(s):  
Mojmír Šob ◽  
Jaroslav Pokluda ◽  
Miroslav Černý ◽  
Pavel Šandera ◽  
V. Vitek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
State Of The Art ◽  
The State ◽  
Experimental Results ◽  
Theoretical Strength ◽  
Stability Conditions ◽  
The Stability

The state of the art of ab-initio calculations of the theoretical strength (TS) of materials is summarized and a database of selected theoretical and experimental results presented. Differences between theoretical and experimental TS values are discussed by assessing the stability conditions.

Ab Initio Calculations on Spiropentane Stereomutations Lead to a Reinterpretation of the Experimental Results

1999 ◽  
Vol 121 (34) ◽  
pp. 7766-7772 ◽  
Author(s):  
William T. G. Johnson ◽  
David A. Hrovat ◽  
Weston Thatcher Borden
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Results

scholarly journals Dipole-dipole polarizability of the cadmium -=SUP=-1-=/SUP=-S-=SUB=-0-=/SUB=- state revisited -=SUP=-*-=/SUP=-

2021 ◽  
Vol 129 (12) ◽  
pp. 1483
Author(s):  
Uwe Hohm
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Oscillator Strength ◽  
Quantum Chemical ◽  
Experimental Results ◽  
Dipole Polarizability ◽  
Static Polarizability ◽  
Dipole Oscillator ◽  
High Level ◽  
Strength Distributions

Experimental results and high-level quantum chemical ab initio calculations of the static polarizability α=α(ω=0)) of the cadmium 1S0 state are still in marked disagreement. Here we analyze this discrepancy by using experimentally determined dipole oscillator strength distributions (DOSD). It will be shown that within this procedure the experimentally determined static polarizability α0 will shift from 49.7± 1.6 au to considerably lower values. We now conclude an experimentally determined polarizability of α0 = 47.5 ± 2.0 au in much better agreement with the latest calculations of α0~ 46 au. Keywords: cadmium, polarizability, DOSD

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