TheoReTS - An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

Knowledge of intensities of rovibrational transitions of various molecules and theirs isotopic species in wide spectral and temperature ranges is essential for the modeling of optical properties of planetary atmospheres, brown dwarfs and for other astrophysical applications. TheoReTS (Theoretical Reims-Tomsk Spectral data) is an Internet accessible information system devoted to ab initio based rotationally resolved spectra predictions for some relevant molecular species. All data were generated from potential energy and dipole moment surfaces computed via high-level electronic structure calculations using variational methods for vibration-rotation energy levels and transitions. When available, empirical corrections to band centers were applied, all line intensities remaining purely ab initio. The current TheoReTS implementation contains information on four-to-six atomic molecules, including phosphine, methane, ethylene, silane, methyl-fluoride, and their isotopic species (CH4)-C-13, (CH3D)-C-12, (CH2D2)-C-12, (CD4)-C-12, (C2H4)-C-13,.... Predicted hot methane line lists up to T= 2000 K are included. The information system provides the associated software for spectra simulation including absorption coefficient, absorption and emission cross-sections, transmittance and radiance. The simulations allow Lorentz, Gauss and Voight line shapes. Rectangular, triangular, Lorentzian, Gaussian, sinc and sinc squared apparatus function can be used with user-defined specifications for broadening parameters and spectral resolution. All information is organized as a relational database with the user-friendly graphical interface according to Model View-Controller architectural tools. The full-featured web application is written on PHP using Yii framework and C++ software modules. In case of very large high-temperature line lists, a data compression is implemented for fast interactive spectra simulations of a quasi-continual absorption due to big line density. Applications for the TheoReTS may include: education/training in molecular absorption/emission, radiative and non-LTE processes, spectroscopic applications, opacity calculations for planetary and astrophysical applications. The system is freely accessible via internet on the two mirror sites: in Reims, France (http://theorets.univ-reims.fr) and in Tomsk, Russia (http://theorets.tsu.ru). (C) 2016 Elsevier Inc. All rights reserved.