Static dipole polarizabilities of atoms and ions from Z = 1 to 20 calculated within a single theoretical scheme

2021 ◽  
Vol 75 (2) ◽  
Author(s):  
Kai Wang ◽  
Xiaohan Wang ◽  
Zheng Fan ◽  
Hong-Yuan Zhao ◽  
Lin Miao ◽  
...  
Keyword(s):  
Theoretical Scheme ◽  
Dipole Polarizabilities

scholarly journals Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations

2021 ◽  
Vol 154 (11) ◽  
pp. 114305
Author(s):  
Sharmin Akter ◽  
Yoh Yamamoto ◽  
Rajendra R. Zope ◽  
Tunna Baruah
Keyword(s):  
Density Functional ◽  
Dipole Polarizabilities

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 445-453 ◽  
Author(s):  
Radovan Bast ◽  
Andreas Heßelmann ◽  
Paweł Sałek ◽  
Trygve Helgaker ◽  
Trond Saue
Keyword(s):  
Closed Shell ◽  
Dft Study ◽  
Frequency Dependent ◽  
Relativistic Dft ◽  
Dipole Polarizabilities

Measurement of static electric dipole polarizabilities of lithium clusters: Consistency with measured dynamic polarizabilities

1999 ◽  
Vol 59 (1) ◽  
pp. R1-R4 ◽  
Author(s):  
E. Benichou ◽  
R. Antoine ◽  
D. Rayane ◽  
B. Vezin ◽  
F. Dalby ◽  
...  
Keyword(s):  
Electric Dipole ◽  
Lithium Clusters ◽  
Dynamic Polarizabilities ◽  
Dipole Polarizabilities

Higher-Order Elasticity Constants of Carbon Nanotubes

2013 ◽  
Vol 815 ◽  
pp. 516-519
Author(s):  
Bin Gao ◽  
Yu Zhou Sun ◽  
Shen Li
Keyword(s):  
Carbon Nanotubes ◽  
Cylindrical Tube ◽  
Higher Order ◽  
Constitutive Relationship ◽  
Atomic Interaction ◽  
Thin Wall ◽  
Single Walled Carbon Nanotube ◽  
Theoretical Scheme ◽  
Representative Cell ◽  
Brenner Potential

In this paper, the higher-order elasticity constants are evaluated in the theoretical scheme of higher-order continuum. A single-walled carbon nanotube is treated as a higher-order continuum cylindrical tube with a thin wall, and the representative cell is chosen as a triangle unit that contains four carbon atoms. The Brenner potential is employed to describe the C-C atomic interaction, and the higher-order constitutive relationship is derived by virtue of the higher-order Cauchy-Born rule. The higher-order elasticity constants of carbon nanotubes are evaluated based on the derived higher-order constitutive model, which can provide a foundation for the further analysis of the mechanical properties of carbon nanotubes in the theoretical scheme of higher-order continuum.

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.

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