The high-temperature rotation-vibration spectrum and rotational clustering of silylene (SiH2)

@article{Clark2020TheHR,
  title={The high-temperature rotation-vibration spectrum and rotational clustering of silylene (SiH2)},
  author={Victoria H J Clark and Alec Owens and Jonathan Tennyson and Sergei N. Yurchenko},
  journal={Journal of Quantitative Spectroscopy \& Radiative Transfer},
  year={2020},
  volume={246},
  pages={106929}
}
Modelling the non-local thermodynamic equilibrium spectra of silylene (SiH2)†
TLDR
A robust methodology for modelling spectra of polyatomic molecules produced in reactive or dissociative environments, with vibrational populations outside local thermal equilibrium (LTE), based on accurate, extensive ro-vibrational line lists containing transitions with high vibrational excitations is developed.
Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface.
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In this work, the endothermic complex-forming reaction Si(1D) + H2 → SiH + H and its deuterated isotopic variant are investigated by quantum dynamics and ring polymer molecular dynamics calculations on a new global ab initio potential energy surface (PES) for the ground electronic state.
ExoMol line lists – XXXVIII. High-temperature molecular line list of silicon dioxide (SiO2)
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The exact KEO implementation is combined with the variational solver theoretical rovibrational energies, equipped with a general automatic symmetry-adaptation procedure and efficient basis step contraction schemes, providing a powerful computational solver of triatomic molecules for accurate computations of highly excited ro-vibratory spectra.
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A publicly available database of opacities for molecules of astrophysical interest, ExoMolOP, has been compiled for over 80 species, based on the latest line list data from the ExoMol, HITEMP and

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