相关论文: Ab initio spectroscopic studies of AlF and AlCl mo…
We report the measurement of the electric dipole moment of aluminum monochloride (AlCl) using a cryogenic buffer-gas beam source. Using Stark shift spectroscopy, we derive values for the dipole moments in the body-fixed frame of the two…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
Ultracold diatomic molecules find application in quantum studies ranging from controlled chemistry and precision measurement physics to quantum many-body simulation and potentially quantum computing. Accurate knowledge of molecular…
Experiments with cold ion-atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
New ab initio potential energy surfaces for the doublet pi ground electronic state of the Ar-SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel…
We investigate the energy levels of heteronuclear alkali metal dimers in levels correlating with the lowest rotational level of the ground electronic state, which are important in efforts to produce ground-state ultracold molecules. We use…
Recent improvements in experimental techniques for preparing ultracold molecules that contain alkali atoms (e.g., Li, Na, and K) have been reported. Based on these advances in ultracold molecules, new searches for the electric dipole moment…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
The ^1{\Sigma}^+ electronic ground states of MgLi^+ and CaLi^+ molecular ions are investigated for their spectroscopic constants and properties such as the dipole- and quadrupole moments, and static dipole polarizabilities. The quadrupole…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
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…
The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the…
We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1{\Sigma}+ electronic…
The scalar and tensor components of the electric quadrupole (E2) polarizabilities of the first two excited states of all the alkali-metal atoms are determined. To validate the calculations, we have evaluated the ground state E2…
In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on…
Spectroscopy of nuclei in the mass range A=76 to A=130, participating in double beta decay processes are studied in the framework of the self-consistent deformed Hartree-Fock (HF) and angular momentum (J) projection model. Spectra of ground…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…