相关论文: Investigating properties of Cl$^-$ and Au$^-$ ions…
We have calculated the ground state spectroscopic constants and the molecular properties, of a molecular ion BeLi + , such as dipole moment, quadrupole moment and dipole polarizability at different levels of correlation: many-body…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
We develop a method based on the relativistic coupled-cluster theory to incorporate a perturbative interaction to the no-pair Dirac-Coulomb atomic Hamiltonian. The method is general and suitable to incorporate any perturbation Hamiltonian…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
We have employed the relativistic coupled cluster theory to calculate the magnetic dipole and electric quadrupole hyperfine constants for the ground and low lying excited states of singly ionized magnesium. Comparison with experimental and…
Ion clustering has been proposed as a mechanism leading to the peculiar 'anomalous underscreening' phenomenon seen for electrostatic interactions between charge surfaces immersed in concentrated electrolytes. These interactions have been…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with…
The polar covalent bond between a single Au atom terminating the apex of an atomic force microscope tip and a C atom of graphene on SiC(0001) is exposed to an external electric field. For one field orientation the Au-C bond is strong enough…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
We propose how to explore the Franck-Condon (FC) physics via a single ion confined in a spin-dependent potential, formed by the combination of a Paul trap and a magnetic field gradient. The correlation between electronic and vibrational…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
The multiconfiguration Dirac-Hartree-Fock method is applied to study the electron affinities of At and its homologous elements Cl, Br, and I. Our method of calculation is validated through the comparison with the available experimental…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
Ionization rates and Stark shifts of H$_2$, CO, O$_2$, H$_2$O, and CH$_4$ in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with complex-scaled exponent.…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
Gold monocarbide (AuC) has been produced and characterized using laser spectroscopy, representing the first reported observation of AuC. We recorded the optical spectrum of gas-phase AuC between 400 nm and 700 nm, assigning excitations from…
We study the solvation and electrostatic properties of bare gold (Au) nanoparticles (NPs) of $1$-$2$ nm in size in aqueous electrolyte solutions of sodium salts of various anions with large physicochemical diversity (Cl$^-$, BF$_4$$^-$,…