Ab Initio Studies of Static Dipole Polarizability of the Polymeric Beryllium Hydride Chain

2003 ◽  
Vol 107 (51) ◽  
pp. 11547-11552 ◽  
Author(s):  
Ayjamal Abdurahman
Keyword(s):  
Ab Initio ◽  
Dipole Polarizability

scholarly journals Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene

2005 ◽  
Vol 3 (2) ◽  
pp. 361-369 ◽  
Author(s):  
Alan Hinchliffe ◽  
Beatrice Nikolaidi ◽  
Humberto Soscún Machado
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Correlation Coefficients ◽  
Statistical Correlation ◽  
Tensor Component ◽  
Dipole Polarizability ◽  
Functional Studies ◽  
Absolute Agreement ◽  
Different Levels ◽  
Dipole Polarizabilities

AbstractWe report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.

Ab initio and density functional theory calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene

2002 ◽  
Vol 90 (2) ◽  
pp. 497-506 ◽  
Author(s):  
Humberto Soscún ◽  
Javier Hernández ◽  
Ramón Escobar ◽  
Carlos Toro-Mendoza ◽  
Ysaías Alvarado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dipole Polarizability ◽  
Functional Theory

Ab initio study of the static dipole polarizability of naphthalene

1993 ◽  
Vol 214 (1) ◽  
pp. 64-68 ◽  
Author(s):  
Alan Hinchliffe ◽  
Humberto J. Soscun Machado
Keyword(s):  
Ab Initio ◽  
Dipole Polarizability ◽  
Ab Initio Study

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

AB initio linear response calculations of the dipole polarizability of the acetylene molecule

1988 ◽  
Vol 149 (1) ◽  
pp. 79-84 ◽  
Author(s):  
Michal Jaszuński ◽  
Antonio Rizzo ◽  
Danny L. Yeager
Keyword(s):  
Ab Initio ◽  
Linear Response ◽  
Dipole Polarizability ◽  
Acetylene Molecule
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