343 research outputs found
ExoMol molecular line lists XXX: a complete high-accuracy line list for water
A new line list for HO is presented. This line list, which is
called POKAZATEL, includes transitions between rotation-vibrational energy
levels up to 41000 cm in energy and is the most complete to date. The
potential energy surface (PES) used for producing the line list was obtained by
fitting a high-quality ab initio PES to experimental energy levels with
energies of 41000 cm and for rotational excitations up to . The
final line list comprises all energy levels up to 41000 cm and
rotational angular momentum up to 72. An accurate ab initio dipole moment
surface (DMS) was used for the calculation of line intensities and reproduces
high-precision experimental intensity data with an accuracy close to 1 %. The
final line list uses empirical energy levels whenever they are available, to
ensure that line positions are reproduced as accurately as possible. The
POKAZATEL line list contains over 5 billion transitions and is available from
the ExoMol website (www.exomol.com) and the CDS database
The properties of coke breeze briquettes produced by ram briquetting
The paper reports on the results of briquetting coke breeze with a binder in a closed cylindrical press-die. Liquid glass is used as a binder. Approximating curves for the "compaction ratio vs. compaction pressure" dependences are plotted from experimental data. The mechanical properties of the briquettes are determined, namely, drop damage resistance and breaking stress. The results are presented as approximating dependences in the form of a power function. © 2017 Author(s)
A room temperature CO line list with ab initio computed intensities
Atmospheric carbon dioxide concentrations are being closely monitored by
remote sensing experiments which rely on knowing line intensities with an
uncertainty of 0.5% or better. We report a theoretical study providing
rotation-vibration line intensities substantially within the required accuracy
based on the use of a highly accurate {\it ab initio} dipole moment surface
(DMS). The theoretical model developed is used to compute CO intensities
with uncertainty estimates informed by cross comparing line lists calculated
using pairs of potential energy surfaces (PES) and DMS's of similar high
quality. This yields lines sensitivities which are utilized in reliability
analysis of our results. The final outcome is compared to recent accurate
measurements as well as the HITRAN2012 database. Transition frequencies are
obtained from effective Hamiltonian calculations to produce a comprehensive
line list covering all CO transitions below 8000 cm
and stronger than 10 cm / molecule at ~
Accurate prediction of H<sub>3</sub>O<sup>+</sup> and D<sub>3</sub>O<sup>+</sup> sensitivity coefficients to probe a variable proton-to-electron mass ratio
The mass sensitivity of the vibration–rotation–inversion transitions of H316O+, H318O+, and D316O+ is investigated variationally using the nuclear motion program TROVE (Yurchenko, Thiel & Jensen). The calculations utilize new high-level ab initio potential energy and dipole moment surfaces. Along with the mass dependence, frequency data and Einstein A coefficients are computed for all transitions probed. Particular attention is paid to the Δ|k| = 3 and Δ|k − l| = 3 transitions comprising the accidentally coinciding |J, K = 0, v2 = 0+〉 and |J, K = 3, v2 = 0−〉 rotation–inversion energy levels. The newly computed probes exhibit sensitivities comparable to their ammonia and methanol counterparts, thus demonstrating their potential for testing the cosmological stability of the proton-to-electron mass ratio. The theoretical TROVE results are in close agreement with sensitivities obtained using the non-rigid and rigid inverter approximate models, confirming that the ab initio theory used in the present study is adequate
Integrated asset modeling and development optimization of a sector of oil-gas condensate field X
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