相关论文: Rotational and fine structure of open-shell molecu…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
Open-shell non-rigid molecular systems exhibiting an internal rotation are likely candidates for a coupling between the spin angular momentum of the unpaired electron and the torsional motion. This electron spin-torsion coupling lacked both…
We model quasi-two-dimensional two-electron Quantum Dots in a parabolic confinement potential with rovibrational and purely vibrational effective Hamiltonian operators. These are optimized by non-linear least-square fits to the exact energy…
We present a systematic understanding of the rotational structure of a long-range (vibrationally highly-excited) diatomic molecule. For example, we show that depending on a quantum defect, the least-bound vibrational state of a diatomic…
Energy spectrum fine structure of triplet two-electron states is investigated theoretically. Spin-orbit interaction induced terms in the effective Hamiltonian of electron-electron interaction are derived for zinc-blende lattice…
Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
We introduce a theoretical approach to determine the spin structure of harmonically trapped atoms with two-body zero-range interactions subject to an equal mixture of Rashba and Dresselhaus spin-orbit coupling created through Raman coupling…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
We investigate interactions between the proton spin, the deuteron spin, and the orbital angular momentum in the electronic ground state of the HD molecule. These interactions lead to hyperfine splittings of molecular energy levels. Our…
Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states ($^3$CH$_2$, $^2$CH$_3^{\bullet}$, $^3$O$_2$) going beyond the Born-Oppenheimer approximation and accounting for nuclear…
There is growing interest to investigate states of matter with topological order, which support excitations in the form of anyons, and which underly topological quantum computing. Examples of such systems include lattice spin models in two…
We present the results of the application of a nuclear potential consisting of two- and three-nucleon contact interactions in nuclear structure investigations. The nuclear Hamiltonian has been derived for a very low-energy regime within the…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
We theoretically explore the electronic structure of holes in cylindrical Germanium/Silicon core/shell nanowires using a perturbation theory approach. The approach yields a set of interpretable and transferable effective low-energy models…
We present a general theoretical treatment and calculations of the fine and hyperfine structures in the spectra of high-$n$ molecular Rydberg states in static uniform electric fields. The treatment combines (i) multichannel quantum-defect…
We spectroscopically investigate the hyperfine, rotational and Zeeman structure of the vibrational levels $\text{v}'=0$, $7$, $13$ within the electronically excited $c^3\Sigma_g^+$ state of $^{87}\text{Rb}_2$ for magnetic fields of up to…
Dipolar molecules in optical traps are a versatile platform for studying many-body phases of quantum matter in the presence of strong and long-range interactions. The dipolar interactions in such setups can be enabled by microwave driving…