A new molecular spectroscopic database for high-temperature modeling of the spectra of molecules in the gas phase is described. This database, called HITEMP, is analogous to the HITRAN database but encompasses many more bands and transitions than HITRAN for the absorbers H2O, CO2, CO, NO, and OH. HITEMP provides users with a powerful tool for a great many applications: astrophysics, planetary and stellar atmospheres, industrial processes, surveillance, non-local thermodynamic equilibrium problems, and investigating molecular interactions, to name a few. The sources and implementation of the spectroscopic parameters incorporated into HITEMP are discussed.

HITEMP, the high-temperature molecular spectroscopic database

Two-component relativistic pseudopotentials (i.e., scalar-relativistic and spin–orbit (SO) potentials) of the energy-consistent variety have been adjusted for the group 11 and 12 atoms Cu, Zn; Ag, Cd; Au, Hg, replacing the 1s–2p; 1s–3d; and 1s–4f cores, respectively. The adjustment has been done for the valence-energy spectrum of (near-)neutral atoms, to reference data from numerical all-electron four-component multi-configuration Dirac–Hartree–Fock (MCDHF) calculations, including the two-electron Breit interaction. For use in molecular calculations, the potentials have been supplemented by energy-optimized (12s12p9d3f2g)/[6s6p4d3f2g] valence basis sets. First benchmark applications of the potentials and basis sets are presented for atomic excitation energies and SO splittings at a correlated level, and for ground and excited state spectroscopic properties of group 11 monohalides and group 12 dimers.

Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data

This paper describes program LEVEL, which can solve the radial or one-dimensional Schrodinger equation and automatically locate either all of, or a selected number of, the bound and/or quasibound levels of any smooth single- or double-minimum potential, and calculate inertial rotation and centrifugal distortion constants and various expectation values for those levels. It can also calculate Franck–Condon factors and other off-diagonal matrix elements, either between levels of a single potential or between levels of two different potentials. The potential energy function may be defined by any one of a number of analytic functions, or by a set of input potential function values which the code will interpolate over and extrapolate beyond to span the desired range.

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LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels

The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

Vibrational zero-point energies (ZPEs), as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for predicting ZPEs, which is a necessary step in the ab initio prediction of molecular energetics.

Experimental Vibrational Zero-Point Energies: Diatomic Molecules

FTIR Emission Spectra, Molecular Constants, and Potential Curve of Ground State GeO.

Laser-Induced Fluorescence and Fourier Transform Spectroscopy of the [21.9]2Δ5/2–X2Π3/2 (21 910 cm−1) and the [21.9]2Δ5/2–[.16]2Δ5/2 (21 750 cm−1) Transitions of NiCl

Laser-Induced Fluorescence and Fourier Transform Spectroscopy of NiCl: Identification of a Low-Lying 2Σ+ State (1768 cm−1)

The infrared spectrum of a sunspot is analyzed in the L-band region 3.1-4.0 μm (2497-3195 cm-1) and 2.02-2.35 μm (4251-4962 cm-1) in the K band. A new laboratory emission spectrum covering 2500- 6000 cm-1 is analyzed to help make the assignments. Quantum number assignments are made using linelists computed using variational calculations, assisted by tabulations of experimental energy levels. There are 1207 new H216O lines assigned in the L band and 508 new lines in the K band. Vibrational band origins of 11242.8 ± 0.1 cm-1 and 12586 ± 1 cm-1 are obtained for the (051) and (061) states.

T. Hirao

Papers

FTIR Emission Spectra, Molecular Constants, and Potential Curve of Ground State GeO.

Laser-Induced Fluorescence and Fourier Transform Spectroscopy of the [21.9]2Δ5/2–X2Π3/2 (21 910 cm−1) and the [21.9]2Δ5/2–[.16]2Δ5/2 (21 750 cm−1) Transitions of NiCl

Laser-Induced Fluorescence and Fourier Transform Spectroscopy of NiCl: Identification of a Low-Lying 2Σ+ State (1768 cm−1)

Using laboratory spectroscopy to identify lines in the k- and l -band spectrum of water in a sunspot

The X2Πi, A2Δi, and B2Σ+ Low-Lying States of NiCl: Laser-Induced Fluorescence and Fourier Transform Emission Experiments