Electronegativity and Static Electric Dipole Polarizability of Atomic Species. A Semiempirical Relation

1995 ◽  
Vol 99 (27) ◽  
pp. 10742-10746 ◽  
Author(s):  
Sanchita Hati ◽  
Dipankar Datta
Keyword(s):  
Electric Dipole ◽  
Dipole Polarizability ◽  
Semiempirical Relation ◽  
Atomic Species

Electric dipole and quadrupole moment and dipole polarizability of CS, SiO and SiS

2000 ◽  
Vol 98 (8) ◽  
pp. 481-491 ◽  
Author(s):  
George Maroulis, Constantinos Makris, Deme
Keyword(s):  
Quadrupole Moment ◽  
Electric Dipole ◽  
Dipole Polarizability

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

2020 ◽  
Author(s):  
Kaihua Zhang ◽  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Electric Dipole ◽  
Optical Rotation ◽  
Electric Quadrupole ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Difficult Case ◽  
Computationally Efficient ◽  
Rotation Tensor ◽  
Approximate Methods ◽  
Velocity Gauge

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>

scholarly journals Electric dipole polarizability from first principles calculations

2016 ◽  
Vol 94 (3) ◽  
Author(s):  
M. Miorelli ◽  
S. Bacca ◽  
N. Barnea ◽  
G. Hagen ◽  
G. R. Jansen ◽  
...  
Keyword(s):  
Electric Dipole ◽  
First Principles ◽  
Dipole Polarizability ◽  
First Principles Calculations

Electronic structure of on- and off-center hydrogenic impurities in quantum dots and quantum nanowires: energies and dipole polarizability

2018 ◽  
Vol 96 (10) ◽  
pp. 1104-1115 ◽  
Author(s):  
R.L.M. Melono ◽  
D. Dobgima ◽  
O. Motapon
Keyword(s):  
Quantum Dots ◽  
Electric Dipole ◽  
Energy Levels ◽  
Model Potential ◽  
Binding Energies ◽  
Dipole Polarizability ◽  
Cavity Radius ◽  
Quantum Size ◽  
Dipole Polarizabilities

The energy levels, ground state binding energies, and electric dipole polarizabilities of hydrogenic impurities in quantum dots and quantum nanowires have been investigated using a non-relativistic B-spline based variational method. Firstly, we have worked on the characterization of those impurities (donor/electron) in quantum dots and quantum nanowires, considering the two cases where the impurity is centered or off-centered in the nanostructure. Secondly, the electric dipole polarizabilities have been computed and their sensitivity with confinement parameters investigated. So the energies, binding energies, and dipole polarizabilities were reported for the centered and the off-centered donor and electron impurities as a function of the cavity radius and the off-center displacement. We found that the polarization of the studied system greatly depends on the model potential form, the off-center displacement, and the cavity radius. In the case of quantum dots and for the parabolic potential, the convergence of the polarizability for large values of the quantum size is shown. For the quantum nanowire case, we have shown that the polarizability is greater in the case of the z axis displacement than that of the transversal one. This leads to the fact that the system is more polarizable when the impurity is moved along the z axis than the transversal one.

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