Standard Response Calculation of Electric Dipole Polarizability and Specific Optical Rotation Power Densities

Francesco Ferdinando Summa; Guglielmo Monaco; Riccardo Zanasi

doi:10.1002/cphc.202400203

Standard Response Calculation of Electric Dipole Polarizability and Specific Optical Rotation Power Densities

Chemphyschem. 2024 May 15:e202400203. doi: 10.1002/cphc.202400203. Online ahead of print.

Authors

Francesco Ferdinando Summa¹, Guglielmo Monaco², Riccardo Zanasi³

Affiliations

¹ University of Salerno Department of Chemistry and Biology, Department of Chemistry and Biology, ITALY.
² University of Salerno Department of Chemistry and Biology, Department of Chemistry and Biology, 132 Via Giovanni Paolo II, 84084, ITALY.
³ University of Salerno Department of Chemistry and Biology, Department of Chemistry, via Giovanni Paolo II 132, Fisciano, 84084, Salerno, ITALY.

PMID: 38747090
DOI: 10.1002/cphc.202400203

Abstract

A time-dependent method has been developed to solve the standard response equation for the calculation of dynamic molecular property densities, endowed with the characteristic of being origin-invariant, entirely in the atomic orbital basis at both HF and DFT level of theory. The method has been tuned in particular for the calculation of origin-independent electric dipole polarizability density and specific rotation power density. Some demonstrations are given for the hexabenzocoronene molecule and the Tröger base.

Keywords: DFT; Electric dipole polarisability; Molecular property density; Specific optical rotation power; Standard response.