Related papers: A Variationally Computed IR Line List for the Meth…
Atmospheric CO$_2$ concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5\%\ or better. Most available laboratory measurements have uncertainties much…
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…
Vibrationally excited states of detected interstellar molecules have been shown to account for a large portion of unidentified spectral lines in observed interstellar spectra toward chemically rich sources. Here, we present the first…
We have calculated the band-$f$ hybridizations for Ce$_x$La$_{1-x}$M$_3$ compounds ($x=1$ and $x\rightarrow 0$; M=Pb, In, Sn, Pd) within the local density approximation and fed this into a non-crossing approximation for the Anderson…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
The method for objective (based on Ritz principle only) and optimal determination of electronic-vibro-rotational (rovibronic) term values from meassured wavenumbers recently proposed in our previous paper is applied for singlet electronic…
We use a Fourier transform spectrometer based on a difference frequency generation optical frequency comb to measure high-resolution, low-pressure, room-temperature spectra of methane in the 1250 - 1380 cm$^{-1}$ range. From these spectra,…
The heat capacity of solid Kr-CH4 solutions with 30 and 60 mol.% CH4 has been studied at 0.8-20 K. The contribution of the rotational subsystem Crot to the heat capacity of the solutions is separated. The results obtained in this study and…
We suggest a new way to establish the relation between the electron temperature t3 within the [OIII] zone and the electron temperature t2 within the [OII] zone in high-metallicity (12+log(O/H) > 8.25) HII regions. The t2 - t3 diagram is…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
We analyse Monte Carlo data for the energy and specific heat at and close to the critical point of the 3D cubic Ising model. From the finite size scaling of the energy E and the specific heat C at criticality we obtain the estimate nu =…
We present spatially and spectrally-resolved observations of CH$_3$OH emission from comet C/2012 K1 (PanSTARRS) using The Atacama Large Millimeter/submillimeter Array (ALMA) on 2014 June 28-29. Two-dimensional maps of the line-of-sight…
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use a Monte Carlo method and a perturbative expansion. The Monte…
We report the detection of methyl ketene towards TMC-1 with the QUIJOTE line survey. Nineteen rotational transitions with rotational quantum numbers ranging from J = 3 up to J = 5 and Ka =< 2 were identified in the frequency range 32.0-50.4…
The long-searched C-H stretches of the fundamental ions CH$^+$ and $^{13}$CH$^+$ have been observed for the first time in the laboratory. For this, the state-dependent attachment of He atoms to these ions at cryogenic temperatures has been…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
New line lists for four isotopologues of nickel monohydride, $^{58}$NiH, $^{60}$NiH, $^{62}$NiH, and $^{58}$NiD are presented covering the wavenumber range $<10000$ cm$^{-1}$ ($\lambda > 1$ $\mu$m), $J$ up to 37.5 for transitions within and…
The dependence on the temperature of photospheric line-depth ratios (LDRs) in the spectral range 6190-6280 A is investigated by using a sample of 174 ELODIE Archive stellar spectra of luminosity class from V to III. The rotational…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of $^{14}$NH$_3$, $^{15}$NH$_3$, $^{14}$ND$_3$, and $^{15}$ND$_3$ is carried out variationally using the TROVE approach. Variational calculations…