Related papers: Modelling Triatomic Biosignatures: Ozone and Isoto…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
We present a unified variational treatment of the magnetic dipole matrix elements, Einstein coefficients and line strength for general open-shell diatomic molecules in the general purpose diatomic code Duo. Building on previous work in…
A theoretical framework and computer code are developed for accurate calculations of coupled rotational-vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect.…
Precise spectroscopic analysis of polyatomic molecules enables many striking advances in physical chemistry and fundamental physics. We use several new high-resolution spectroscopic devices to improve our understanding of the rotational and…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
Spectroscopy is a powerful tool for studying molecules and is commonly performed on large thermal molecular ensembles that are perturbed by motional shifts and interactions with the environment and one another, resulting in convoluted…
We present the first non-LTE, co-moving frame molecular line calculations of a star-forming cluster simulated using smoothed particle hydrodynamics (SPH), from which we derive high-resolution synthetic observations. We have resampled a…
Polyatomic molecules have been identified as sensitive probes of charge-parity violating and parity-violating physics beyond the Standard Model (BSM). For example, many linear triatomic molecules are both laser-coolable and have parity…
One of the main diagnostic tools for measuring electron density profiles and the characteristics of long wavelength turbulent wave structures in fusion plasmas is Beam Emission Spectroscopy (BES). The increasing number of BES systems…
Accurate line lists are crucial for correctly modelling a variety of astrophysical phenomena, including stellar photospheres and the atmospheres of extra-solar planets. This paper presents a new line database Toto for the main isotopologues…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
The ratios of the three stable oxygen isotopes 16O, 17O and 18O on Earth and, as far as we know in the solar system, show variations on the order of a few percent at most, with a few outliers in meteorites. However, in the interstellar…
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
This is the first in a series of articles in which we study the rotating Morse potential model for diatomic molecules in the tridiagonal J-matrix representation. Here, we compute the bound states energy spectrum by diagonalizing the finite…
Hydrophobic solutes significantly alters water hydrogen bond network. The local alteration of solvation struc-tures get reflected in the vibrational spectroscopic signal. Although it is possible to detect this microscopicfeatures by modern…
Several alternative methods for description of interaction between rotation and vibration are compared and contrasted using hyper-spherical coordinates for a triatomic molecule. These methods differ by the choice of z-axis and by the…
We present a new three-dimensional radiative transfer (RT) code, RADAMESH, based on a ray-tracing, photon-conserving and adaptive (in space and time) scheme. RADAMESH uses a novel Monte Carlo approach to sample the radiation field within…
We apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in ${\cal D}_{3h}$ and ${\cal T}_d$ molecules. A systematic procedure can be used to establish the relation between the algebraic and…
The rotational spectrum of silyl isocyanide (SiH$_3$NC), an isomer of the well studied silyl cyanide (SiH$_3$CN), has been detected in the laboratory in a supersonic molecular beam, and the identification was confirmed by observations of…
High-order harmonic generation in polyatomic molecules generally involves multiple channels, each associated with a different orbital. Their unambiguous assignment remains a major challenge for high-harmonic spectroscopy. Here we present a…