Related papers: Spin-orbit coupling and rovibrational structure in…
In Ca2RuO4, the competition of spin-orbit coupling $\zeta$ and tetragonal crystal field splitting $\Delta_{CF}$ has been discussed controversially for many years. The orbital occupation depends on $\Delta_{CF}/\zeta$, which allows us to…
We have reexamined the thermally induced Co(NH_3)_6^{2+/3+} [Co(II/III)] redox reaction using the first principles density-functional-theory method, semiclassical Marcus theory, and known charge transfer parameters. We confirm a previously…
Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…
We calculate the effect of spin waves on the properties of finite size spin chains with a chiral spin ground state observed on bi-atomic Fe chains deposited on Iridium(001). The system is described with a Heisenberg model supplemented with…
We consider the application of a basic principle of quantum theory, the tracelessness of a certain class of hamiltonians, to the precision spectroscopy of the molecular hydrogen ions. We show that it is possible to obtain the spin-averaged…
Using density functional theory (DFT) calculations and state-of-the-art many-body perturbation theory, we investigate the electronic and optical properties of the inverse spinel CoFe$_{2}$O$_{4}$, a common anode material for photocatalytic…
We reconsider the calculation of rovibrational transition frequencies in hydrogen molecular ions. Some previously neglected contributions, such as the deuteron polarizability, are included into consideration in comparison with our previous…
Spin-state ordering - a periodic pattern of ions with different spin-state configurations along a crystal lattice - is a rare phenomenon, and its possible interrelation with other electronic degrees of freedom remains little explored. Here…
Molecular helium represents a benchmark system for testing $\textit{ab initio}$ calculations on few-electron molecules. We report on the determination of the adiabatic ionization energy of the $a\,^3\Sigma_u^+$ state of He$_2$,…
Electron-impact cross sections for the dissociation process of vibrationally excited He2+ molecular ion, as a function of the incident electron energy are calculated for the dissociative transition X2\Sigma+u \to A2\Sigma+g by using the…
The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…
We present a combined experimental and theoretical study of the vibrationally resolved valence photoelectron spectra of the complete series of thiouracils (2-thiouracil, 4-thiouracil and 2,4-dithiouracil) for binding energies between 8 and…
We report the observation of the hyperfine spectrum of the weak P(63)4-4 line of the B-X electronic transition of molecular iodine 127I2 near 652.4 nm, using frequency-modulated saturated absorption spectroscopy. Through the precise…
The intrinsic spin-orbit coupling (ISOC) in bilayer graphene is investigated. We find that the largest ISOC between $\pi$ electrons origins from the following hopping processes: a $\pi$ electron hops to $\sigma$ orbits of the other layer…
The temperature dependence of eigenfrequencies and intensities of the IR active modes has been investigated for the antiferromagnetic chromium spinel compounds CdCr2O4, ZnCr2O4, ZnCr2S4, ZnCr2Se4, and HgCr2S4 by IR spectroscopy for…
We report results of a theoretical investigation of hyperfine interactions in two homonuclear isotopologues of the hydrogen molecule: H$_{2}$ and D$_{2}$. We present a set of hyperfine coupling constants: spin-rotation, spin-spin dipole…
X-ray magnetic circular dichroism spectroscopy has been used to characterize the electronic structure and magnetic moment of Cr$_2^+$. Our results indicate that the removal of a single electron from the $4s\sigma_g$ bonding orbital of…
Investigation of intermolecular electron spin interaction is of fundamental importance in both science and technology.Here, radical pairs of all-trans retinoic acid molecules on Au(111) are created using an ultra-low temperature scanning…
Photo-induced spin-state change in itinerant correlated-electron system is studied. The model Hamiltonians before and after photon-pumping are derived from the two-orbital Hubbard model with crystalline field splitting. A photon introduced…
We use Ru $L_3$-edge (2838.5 eV) resonant inelastic x-ray scattering (RIXS) to quantify the electronic structure of Ca$_2$RuO$_4$, a layered $4d$-electron compound that exhibits a correlation-driven metal-insulator transition and…