Related papers: $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH m…
A particle-triaxial rigid core Hamiltonian is semi-classically treated. The coupling term corresponds to a particle rigidly coupled to the triaxial core, along a direction that does not belong to any principal plane of the inertia…
We analysed the dynamics of the positively charged ions of diatomic molecules (${\rm X_{2}^{+}}$ and ${\rm XY^{+}}$), in which the bond is realised by the single electron. We assumed that the atomic cores separated by the distance $R$ were…
The AcOH${}^+$ molecular ion is identified as a prospective system to search for $\mathcal{CP}$-violation effects. According to our study AcOH${}^+$ belongs to the class of laser-coolable polyatomic molecular cations implying the large…
Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, $^{226}$RaF and radium cation, $^{226}$Ra$^+$, are reported. The considered transition $X~^2\Sigma_{1/2} \to A~^2\Pi_{1/2}$ in RaF is one of…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
The formation of diatomic molecules with rotational and vibrational coherence is demonstrated experimentally in free-to-bound two-photon femtosecond photoassociation of hot atoms. In a thermal gas at a temperature of 1000 K, pairs of…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
Recently a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high accuracy…
We examine the influence of the relativistic effects within the linear augmented plane wave method (LAPW) for solids and propose a few alternative ways to accurately take them into account: (1) we introduce new radial dependencies for LAPW…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained…
The violation of parity (P) and time-reversal (T) symmetry is enhanced in the LaS, LaO and LuO molecules due to the existence of states of opposite parity with small energy differences and the presence of heavy nuclei. We calculate the…
We compute the interaction energies of a two-atom system placed in the middle of a perfectly reflecting planar cavity, in the perturbative regime. Explicit expressions are provided for the van der Waals potentials of two polarisable atomic…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
An effective optimization strategy has been developed to construct highly accurate bound state wave functions in various three-body systems. Our procedure appears to be very effective for computations of weakly bound states and various…
We have used the hyperspherical adiabatic representation to describe the system of three identical bosons in an spin stretched state interacting by an attractive 1/r potential. A proposal has been made how such a system might be realized…
The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH$^+$(X$^1\Sigma^+$) cationic molecule with Rb($^2$S), neutral atom are obtained over a broad range of…
We investigate the parity ($\mathcal{P}$) and time-reversal ($\mathcal{T}$) symmetry violating effects in the CdH molecule and perform the relativistic coupled-cluster calculation of the molecular parameters- $E_\text{eff}$, $W_\text{s}$…