Related Experiment Video
Updated: Aug 11, 2026

A Study of the Complexation of Mercury(II) with Dicysteinyl Tetrapeptides by Electrospray Ionization Mass Spectrometry
Published on: January 8, 2016
The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic
Nicola Gaston1, Peter Schwerdtfeger, Trond Saue
1Institute of Fundamental Sciences, Massey University (Albany Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand.
Abstract:
The frequency-dependent dipole polarizability of Hg(2) is calculated using response theory within four-component relativistic density-functional theory [using the local-density approximation (LDA) and the hybrid functional B3LYP] including corrections for the basis-set superposition error. The anisotropic component of the polarizability tensor agrees well with the values obtained from collision-induced Raman spectroscopy carried out at a wavelength of 488 nm. The values obtained from the two density functionals agree closely with the experimentally derived anisotropy component of the dipole polarizability, despite their rather large differences in the dimer potential-energy curves (LDA is strongly overbinding while B3LYP is purely repulsive). The first two refractivity virial coefficients for the generalized Clausius-Mossotti function are derived.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Related Concept Videos
Molecular Geometry and Dipole Moments
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
Bond Polarity, Dipole Moment, and Percent Ionic Character
Susceptibility, Permittivity and Dielectric Constant
Molecular Shape and Polarity
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...