Electric dipole polarizability of one excess-electron alkali–halide cluster

2000 ◽  
Vol 113 (11) ◽  
pp. 4501-4504 ◽  
Author(s):  
Driss Rayane ◽  
Rodolphe Antoine ◽  
Philippe Dugourd ◽  
Michael Broyer
Keyword(s):  
Electric Dipole ◽  
Alkali Halide ◽  
Excess Electron ◽  
Dipole Polarizability ◽  
Halide Cluster

scholarly journals Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron

2006 ◽  
Vol 322 (3) ◽  
pp. 298-302 ◽  
Author(s):  
A. Jraij ◽  
A.R. Allouche ◽  
F. Rabilloud ◽  
M. Korek ◽  
M. Aubert-Frécon ◽  
...  
Keyword(s):  
Electric Dipole ◽  
Cesium Chloride ◽  
Excess Electron ◽  
Dipole Polarizability

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

Investigation of the relative stability of positive alkali halide cluster ions generated by fast atom bombardment

1984 ◽  
Vol 19 (7) ◽  
pp. 315-320 ◽  
Author(s):  
T. G. Morgan ◽  
M. Rabrenović ◽  
F. M. Harris ◽  
J. H. Beynon
Keyword(s):  
Relative Stability ◽  
Alkali Halide ◽  
Fast Atom Bombardment ◽  
Cluster Ions ◽  
Halide Cluster

Characterization of an F‐center in an alkali halide cluster

1997 ◽  
Vol 107 (20) ◽  
pp. 8545-8553 ◽  
Author(s):  
R. F. W. Bader ◽  
J. A. Platts
Keyword(s):  
Alkali Halide ◽  
F Center ◽  
Halide Cluster
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