Search results for "vibration-rotation spectroscopy"
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Extension of the MIRS computer package for the modeling of molecular spectra : from effective to full ab initio ro-vibrational hamiltonians in irredu…
2012
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or simultaneous treatments of complex band systems of polyatomic molecules. It was set up in the frame of effective polyad models by using algorithms based on advanced group theory algebra to take full account of symmetry properties. It has been successfully used for predictions and data fitting (positions and intensities) of numerous spectra of symmetric and spherical top molecules within the vibration extrapolation scheme. The new version offers more advanced possib…
Multi-Resolution error analysis of predicted absorption coefficients. Method and application to the infrared spectrum of methane at high temperature.
2010
La version V2 inclut les modifications proposées par les reviewers.; International audience; A general method for the estimation of the confidence interval of molecular absorption coefficients is presented. Statistical numerical experiments are implemented to quantify the propagation of errors from line parameters to absorption coefficients or cross-sections as a function of the resolution. The method uses line parameter predictions (position and intensity) with estimated uncertainties derived from global polyad models. This work is especially intended to provide expert information for applications requiring theoretical predictions for which the present state of the art of line by line high…