相关论文: An ab initio variationally computed room-temperatu…
In this work we present a new approach to produce spectroscopic constants and model first-principles synthetic spectra for all molecules of astrophysical interest. We have generalized our previous diatomic molecule simulation framework,…
A new molecular line list for lithium hydroxide ($^{7}$Li$^{16}$O$^{1}$H) covering wavelengths $\lambda > 1 \mu$m (the 0-10000 cm$^{-1}$ range) is presented. The OYT7 line list contains over 331 million transitions between…
We modeled observations of the C$_2$ $\mathrm{d} ^3\Pi_g - \mathrm{a} ^3\Pi_u$ (Swan) $\Delta \nu = 0$ sequence observed in spectra of comet 122P/de Vico obtained with the 2.7m Harlan J. Smith Telescope and Tull Coude spectrograph of…
Growing attention has been drawn in the past years to the \alpha-phase (1/3 monolayer) of Sn on Ge(111), which undergoes a transition from the low temperature (3x3) phase to the room temperature (\sqrt3 x \sqrt3)R30° one. On the basis…
Topological insulators are new states of quantum matter with surface states protected by the time-reversal symmetry. In this work, we perform first-principle electronic structure calculations for $Sb_2Te_3$, $Sb_2Se_3$, $Bi_2Te_3$ and…
We present ab initio absorption spectra of six three-dimensional semiconductors and insulators calculated using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The spectra are…
BiFeO3 (BFO) multiferroic oxide has a complex phase diagram that can be mapped by appropriately substrate-induced strain in epitaxial films. By using Raman spectroscopy, we conclusively show that films of the so-called supertetragonal T-BFO…
A new three parameter formula is proposed for ground-state bands in even-even soft rotors or called transitional nuclei. The new formula blends those of very soft nuclei and well deformed nuclei. Especially, it is found in fact that the…
We present the first grid of mean three-dimensional (3D) spectra for pure-hydrogen (DA) white dwarfs based on 3D model atmospheres. We use CO5BOLD radiation-hydrodynamics 3D simulations instead of the mixing-length theory for the treatment…
In the frame of the algebraic Riemann Rotational Model one computes the longitudinal, transverse and toroidal multipoles corresponding to the excitations of low-lying levels in the ground state band of several even-even nuclei by inelastic…
Accurate photodissociation cross sections have been obtained for the A-X electronic transition of HeH+ using ab initio potential curves and dipole transition moments. Partial cross sections have been evaluated for all rotational transitions…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
Several short-chain fatty acids and their corresponding potential existing hydrated forms are important molecules in interstellar space. Their structures were optimized with twelve different computational methods. The dipole moments and the…
A new line list for H$_2$$^{16}$O is presented. This line list, which is called POKAZATEL, includes transitions between rotation-vibrational energy levels up to 41000 cm$^{-1}$ in energy and is the most complete to date. The potential…
The solar transition region (TR) is a narrow interface between the chromosphere and corona, where emitted radiation contains critical information pertinent to coronal heating processes. We conducted 2-dimensional radiation…
In a recent paper, Tayal et al. [{\em Astrophys. J. Suppl.} {\bf 2019}, {\emph 242}, 9] have reported results for energy levels, radiative rates (A-values) and effective collision strengths ($\Upsilon$) for transitions among the 198 levels…
We have completed measurements of two low-lying excited-state electric-dipole (E1) transition amplitudes in lead. Our measured reduced matrix elements of the $(6s^2 6p^2)^3P_1 \to (6s^2 6p7s)^3P_0$ transition at 368.3 nm and the 405.8 nm…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
We report calculations of energy levels, radiative rates, collision strengths, and effective collision strengths for transitions among the lowest 25 levels of the n <= 5 configurations of He~II. The general-purpose relativistic atomic…
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is…