Related papers: Vibrational corrections to molecular properties in…
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 major goal of the high-precision studies of ro-vibrational states in the hydrogen molecular ions is to provide an alternative way for improving the electron-to-proton mass ratio, or the atomic mass of electron. By now the complete set…
First-principles full potential calculations based on Zeroth Order Regular Approximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of Density Functional Theory (KS DFT) in local spin density approximation (LSDA) are reported for…
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…
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…
High-precision variational calculations of the operators for the relativistic corrections in the leading $m\alpha^4$ order are presented. The ro-vibrational states in the range of the total orbital angular momentum $L\!=\!0\!-\!4$ and…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We provide analytical results for the perturbative correction to the current-voltage relation through a vibrating molecule for weak electron-phonon coupling. The nonlinear conductance exhibits a step-like feature at $eV=\hbar \omega_0$,…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
Calculating the vibrational entropy of an N-atom assembly in the harmonic approximation requires the diagonalisation of a large matrix. This operation becomes rapidly time consuming when increasing the dimensions of the simulation cell. In…
Accurate experimental values for the vibrational ground tone or fundamental vibrational energy splitting of H$_2$, HD, and D$_2$ are presented. Absolute accuracies of $2\times10^{-4}$ cm$^{-1}$ are obtained from Doppler-free laser…
Improved values of hyperfine coefficients related to the electronic spin-orbit and electron-nucleus spin-spin tensor interactions in the HD$^+$ molecular ion are obtained through numerical calculation of relativistic corrections at the…
The $O(\alpha)$ electromagnetic radiative corrections to the $B^- \rightarrow V^0 \ell^- \bar{\nu}_{\ell}$ ($V$ is a vector meson and $\ell$ a charged lepton) decay rates are evaluated using the cutoff method to regularize virtual…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
We measure molecular vibrations with femtometer precision using time-resolved x-ray absorption spectroscopy. For a demonstration, a Raman process excites the A$_{1g}$ mode in gas-phase SF$_6$ molecules with an amplitude of $\approx50$ fm,…
We introduce non conforming virtual elements to approximate the eigenvalues and eigenfunctions of the two dimensional acoustic vibration problem. We focus our attention on the pressure formulation of the acoustic vibration problem in order…
The uniform asymptotic approximation method provides a powerful, systematically-improved, and error-controlled approach to construct accurate analytical approximate solutions of mode functions of perturbations of the…
The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism between the U(2) algebra and the…