Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets

2018 ◽  
Vol 20 (47) ◽  
pp. 29717-29723
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Berta Fernández
Keyword(s):  
Basis Sets ◽  
Chiral Molecules ◽  
Accurate Calculation ◽  
Molecular Parameters ◽  
Polarized Basis Sets ◽  
Chiral Systems ◽  
Optically Induced

The present project gives the first CCSD estimates of universal molecular parameters entering the expressions for various optically induced birefringences in chiral molecules.

Accurate calculation of the intensity dependence of the refractive index using polarized basis sets

2012 ◽  
Vol 136 (2) ◽  
pp. 024302 ◽  
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Krzysztof Z. Łączkowski ◽  
Berta Fernández
Keyword(s):  
Refractive Index ◽  
Basis Sets ◽  
Accurate Calculation ◽  
Intensity Dependence ◽  
Polarized Basis Sets

Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms

2005 ◽  
Vol 113 (4) ◽  
pp. 238-247 ◽  
Author(s):  
Zuzana Benkova ◽  
Andrzej J. Sadlej ◽  
Roma E. Oakes ◽  
Steven E. J. Bell
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Polarized Basis Sets

Static Dipole Polarizability of N-Octane Calculated With MinPol Basis Sets

2006 ◽  
Vol 2 (3) ◽  
pp. 139-147
Author(s):  
George Maroulis
Keyword(s):  
Systematic Study ◽  
Experimental Results ◽  
Basis Sets ◽  
Dipole Polarizability ◽  
Polarized Basis Sets ◽  
Yield Values ◽  
The Mean

We present a systematic study of the dipole polarizability of n-octane. Our investigation relies on the recently proposed minimally polarized basis sets (MinPOL). It is shown that these small basis sets yield values for the mean and the anisotropy of the polarizability convincingly close to the available experimental results.

scholarly journals How do Parity Violating Weak Nuclear Interactions Influence Rovibrational Frequencies in Chiral Molecules?

2000 ◽  
Vol 214 (5) ◽  
Author(s):  
M. Quack ◽  
J. Stohner
Keyword(s):  
General Theory ◽  
Linear Response ◽  
Molecular Geometry ◽  
Nuclear Interaction ◽  
Rotational Transition ◽  
Chem Phys ◽  
Transition Frequency ◽  
Chiral Molecules ◽  
Accurate Calculation ◽  
Frequency Shifts

We outline the general theory as well as various approximations to the accurate calculation of vibrational and rotational transition frequency shifts between enantiomers of chiral molecules due to the parity violating weak nuclear interaction. The calculation of the effective parity violating potentials as a function of molecular geometry is mainly based on our recent, accurate Multiconfiguration-Linear Response approach (MC-LR, RPA and CASSCF, Berger and Quack, J. Chem. Phys.

On the chemical consequences of long-range interactions in chiral systems

1975 ◽  
Vol 28 (6) ◽  
pp. 1161 ◽  
Author(s):  
PE Schipper
Keyword(s):  
Long Range ◽  
Electrostatic Interactions ◽  
Intermolecular Forces ◽  
Statistical Thermodynamic ◽  
Thermodynamic Quantities ◽  
Redox Potentials ◽  
Chiral Molecules ◽  
Long Range Interactions ◽  
Three Stages ◽  
Chiral Systems

The chemical manifestations of discrimination in long-range (non- contact) interactions of chiral molecules are analysed in three stages. A simple thermodynamic model is used to establish a method of presenting experimental data (such as differences in racemization rates, solubilities and redox potentials of pure enantiomers in non- associating chiral media) in terms of well defined thermodynamic discriminations. The thermodynamic quantities are then related directly to discriminations in intermolecular interactions through a statistical thermodynamic treatment. Estimates of the discrimination in intermolecular forces from experimental thermodynamic data suggest that only electrostatic interactions are sufficiently large to account for the experimentally observed values of the discrimination.

Investigation of Some Sulphur Halides — An Application of the Pseudopotential Method

1983 ◽  
Vol 38 (4) ◽  
pp. 463-472
Author(s):  
T. Krüger ◽  
H. Preuß
Keyword(s):  
Significant Role ◽  
Density Functional ◽  
Correlation Energy ◽  
Basis Set ◽  
Pseudopotential Method ◽  
Basis Sets ◽  
Molecular Parameters ◽  
First Time ◽  
D Orbitals

Semilocal pseudopotentials are used in combination with a density-functional approximation for the correlation energy and special optimized basis sets to investigate the sulphur halides SF, SF2, SF3, FSSF, SSF2, SCl, SCl2, ClSSCl and SSCl2. It turns out that the inclusion of d-orbitals in the basis set playes a significant role with respect to the quality of the calculated molecular parameters. Properties of SF3 are calculated for the first time, and the differences between the disulphur difluorides and the disulphur dichlorides are explained.

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