相关论文: ExoMol molecular line lists XIX: high accuracy com…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
One of the main macroscopic differences between ordinary and highly viscous fluids is the lack of transverse sound in the first and possibility of its excitation in the second. In modern high-mobility conductors (Weyl semimetals,…
Water is a key molecule in many astrophysical studies. Its high dipole moment makes this molecule to be subthermally populated under the typical conditions of most astrophysical objects. This motivated the calculation of various sets of…
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
Ground-based telescopes equipped with state-of-the-art spectrographs are able to obtain high-resolution transmission and emission spectra of exoplanets that probe the structure and composition of their atmospheres. Various atomic and…
Silicon mononitride ($^{28}$Si$^{14}$N, $^{29}$Si$^{14}$N, $^{30}$Si$^{14}$N, $^{28}$Si$^{15}$N) line lists covering infrared, visible and ultraviolet regions are presented. The \name\ line lists produced by ExoMol include rovibronic…
The discovery of the near infrared windows into the Venus deep atmosphere has enabled the use of remote sensing techniques to study the composition of the Venus atmosphere below the clouds. In particular, water vapor absorption lines can be…
Motivated by the needs of atomic tritium sources for neutrino mass experiments and Doppler-free two-photon 1S-2S spectroscopy in atomic deuterium and tritium, we present calculations of energy-dependent elastic scattering cross sections of…
An experiment is proposed to excite the 'forbidden' 1s2s 3S1 - 1s2s 1S0 magnetic dipole (M1) transition at 1557 nm in a collimated and slow atomic beam of metastable helium atoms. It is demonstrated that an excitation rate of 5000 /s can be…
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES)…
The metastable helium line at 1083 nm can be used to probe the extended upper atmospheres of close-in exoplanets and thus provide insight into their atmospheric mass loss, which is likely to be significant in sculpting their population. We…
Published high-resolution rotation-vibration transitions of \spec{h212c16o}, the principal isotopologue of methanal, are analyzed using the MARVEL (Measured Active Rotation-Vibration Energy Levels) procedure. The literature results are…
Long slit spectra of the molecular outflow Herbig-Haro (HH) 46/47 has been taken in the J and K near-infrared bands. The observed H2 line emission confirms the existence of a bright and extended redshifted counter-jet outflow southwest of…
Artificial neural networks are used to fit a potential energy surface. We demonstrate the benefits of using not only energies, but also their first and second derivatives as training data for the neural network. This ensures smooth and…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
We present theoretical predictions of the rotational line emission of deuterated water in low-mass protostar collapsing envelopes. The model accounts for the density and temperature structure of the envelope, according the inside-out…
A new silicon monoxide ($^{28}$Si$^{16}$O) line list covering infrared, visible and ultraviolet regions called SiOUVenIR is presented. This line list extends the infrared EBJT ExoMol line list by including vibronic transitions to the…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
The He I line at 1.08 $\mu$m is a valuable tracer of atmospheric escape in exoplanet atmospheres. We expand past networks used to predict the absorbing He(2$^3S$) by including, firstly, processes that involve H$_2$ and some molecular ions…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…