相关论文: An ab initio variationally computed room-temperatu…
We present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO3 surfaces. The major…
We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of…
A comprehensive, hyperfine-resolved rotation-vibration line list for the ammonia molecule ($^{14}$NH$_3$) is presented. The line list, which considers hyperfine nuclear quadrupole coupling effects, has been computed using robust, first…
Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high-resolution spectroscopy should allow a strong detection but require high accuracy laboratory data. A \textsc{marvel} (measured active…
We present measurements of the transition radiation (TR) spectrum produced in an irregular radiator at different electron momenta. The data are compared to simulations of TR from a regular radiator.
Accurate atomic coordinates of the room-temperature (root3xroot3)R30degree and low-temperature (3x3) phases of 1/3 ML Sn on Ge(111) have been established by grazing-incidence x-ray diffraction with synchrotron radiation. The Sn atoms are…
The spectral energy distribution (SED) of a non-spherical star could differ significantly from the SED of a spherical star with the same average temperature and luminosity. Calculation of the SED of a deformed star is often approximated as…
Photodissociation cross sections for the SH$^+$ radical are computed from all rovibrational (RV) levels of the ground electronic state X$~^3\Sigma^-$ for wavelengths from threshold to 500~\AA. The five electronic transitions, $2~ ^3\Sigma^-…
Line lists for the ground electronic ground state for six major isotopologues of nitric oxide are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level {\it ab inito} intensities. The…
We present line lists for ammonia (NH$_{3}$) at high temperatures obtained by recording Fourier transform infrared emission spectra. Calibrated line lists are presented for twelve temperatures (300 -- 1300$^{\circ}$C in 100$^{\circ}$C…
The microwave, near-millimetre and infrared (IR) dielectric response of Srn+1TinO3n+1 (n=1-4) Ruddlesden-Popper homologous series was studied in the temperature range 10 to 300 K. Remarkable softening of the polar optical mode was observed…
A relativistic many-body method is developed to calculate energy and transition rates for multipole transitions in many-electron ions. This method is based on relativistic many-body perturbation theory (RMBPT), agrees with MCDF calculations…
Accurate photodissociation cross sections have been computed for transitions from the X $^1\Sigma^+$ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
We have investigated the intersubband transitions of surface state electrons (SSE) on liquid $^3$He induced by microwave radiation at temperatures from 1.1 K down to 0.01 K. Above 0.4 K, the transition linewidth is proportional to the…
We report inelastic neutron scattering measurements of the phonon spectra in a pure powder sample of the multiferroic material BiFeO3. A high-temperature range was covered to unravel the changes in the phonon dynamics across the Neel (T_N ~…
Absorption of radiation from the sodium dimer molecular states correlating to Na(3s)-Na(3s) is investigated theoretically. Vibrational bound and continuum transitions from the singlet X Sigma-g+ state to the first excited singlet A Sigma-u+…
An optimal set of 1050 rovibronic energy levels for 35 triplet electronic states of $D_2$ has been obtained by means of a statistical analysis of all available wavenumbers of triplet-triplet rovibronic transitions studied in emission,…
We studied the isotropic Compton profile of the prototypical oxide VO$_2$ across the temperature induced electronic and structural phase transition at T$_C$ $\approx$ 340 K. We show that the phase transition leaves an observable signal,…
Optimal set of 1050 rovibronic energy levels for 35 triplet electronic states of $D_2$ has been obtained by means of a statistical analysis of all available wavenumbers of triplet-triplet rovibronic transitions studied in emission,…