相关论文: Study of quadrupole polarizabilities with combined…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
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.…
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
We investigate the role of electron correlation effects in the electric dipole polarizabilities of the ground states of the alkaline earth and ytterbium atoms by employing the relativistic coupled-cluster (RCC) theory. These effects are…
We measured the ground-state static electric-dipole polarizabilities of Cs, Rb, and K atoms using a three-nanograting Mach-Zehnder atom beam interferometer. Our measurements provide benchmark tests for atomic structure calculations and thus…
The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the…
By employing singles, doubles, and triples excitations within the relativistic coupled-cluster framework, we perform comprehensive calculations of a wide range of atomic properties for the Th$^{3+}$ ion. These properties are essential for…
We use perturbed relativistic coupled-cluster (PRCC) theory to compute the electric dipole polarizabilities $\alpha$ of Zn, Cd and Hg. The computations are done using the Dirac-Coulomb-Breit Hamiltonian with Uehling potential to incorporate…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
Electronic open-shell ground-state properties of selected alkali-metal (AM) - alkaline-earth-metal (AEM) polar molecules are investigated. We determine potential energy curves of the 2{\Sigma}+ ground state at the coupled-cluster singles…
I consider the so-called nuclear polarization correction to the 1S-levels in light to intermediate muonic atoms. An easy to use recipe to compute it is given. The calculation includes the effect of the nucleon polarization, i.e. the…
The 6s-np_j (n=6-9) electric-dipole matrix elements and 6s-nd_j (n=5-7) electric-quadrupole matrix elements in Ba+ are calculated using the relativistic all-order method. The resulting values are used to evaluate ground state dipole and…
We develop a new method to describe electromagnetic observables of open-shell nuclei with two nucleons outside a closed shell. This approach combines the equation-of-motion coupled-cluster method for such systems and the Lorentz integral…
While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be…
We present precise values of the dipole polarizabilities ($\alpha$) of the ground $\rm [4f^{14}6s] ~ ^2S_{1/2}$ and metastable $\rm [4f^{14} 5d] ~ ^2D_{3/2}$ states of Yb$^+$, that are %vital {\bf important} in reducing systematics in the…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
By the theory based on the equilibrium binding model, phase diagrams have been calculated for the poly rA poly rU system in the presence of Mg2+, Ni2+, Cd2+, with Na+ 0.1 M. Binding constants (KA, KU, KAU, KA2U) have been determined, the…
We utilize accurate experimental data available in the literature to yield bounds on the polarizabilities of the ground and first excited states of atomic Yb. For the 6s^2 1S0 ground state, we find the polarizability alpha to be constrained…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…