Related papers: Systematic trends in electronic properties of alka…
The static dipole polarizabibility for the $1s\sigma$ electron state of the $\mathrm{H}_{2}^{+}$ hydrogen molecular ion is calculated within Born-Oppenheimer approximation. The variational expansion with randomly chosen exponents has been…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
Experimental conductance histograms for Na nanowires are analyzed in detail and compared to recent theoretical results on the stability of cylindrical and elliptical nanowires, using the free-electron model. We find a one-to-one…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
Direct dynamic nuclear polarization of 1H nuclei in frozen water and water-ethanol mixtures is demonstrated using silicon nanoparticles as the polarizing agent. Electron spins at dangling-bond sites near the silicon surface are identified…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…
The hydroperoxyalkyl radicals (.QOOH) are known to play a significant role in combustion and tropospheric processes, yet their direct spectroscopic detection remains challenging. In this study, we investigate molecular stereo-electronic…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…
In the quest to find a favourable triatomic molecule for detecting electric dipole moment of an electron (eEDM), we identify mercury hydroxide (HgOH) as an extremely attractive candidate from both experimental and theoretical viewpoints.…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
Unusually large spontaneous and piezoelectric fields in the III-V nitrides have led to the making of an entirely new class of two-dimensional electron gas. Fluctuation from a perfectly periodic binary structure in highly polar semiconductor…
In bilayer systems electron-hole (e-h) pairs with spatially separated components (i.e., with electrons in one layer and holes in the other) can be condensed to a superfluid state when the temperature is lowered. This article deals with the…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
We analyze the molecular electric dipole moments (PDMs) and static electric dipole polarizabilities of heteronuclear alkali dimers in their ground states by employing coupled-cluster theory, both in the non-relativistic and four-component…
We present first steps toward understanding the ultracold scattering properties of polar molecules in strong electric field-seeking states. We have found that the elastic cross section displays a quasi-regular set of potential resonances as…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…