PM3, AM1, MINDO3 semi-empirical IR spectra simulations for some nitriles of interest for Titan's chemistry.

Details PM3, AM1, MINDO3 semi-empirical IR spectra simulations for some nitriles of interest for Titan's chemistry. PM3, AM1, MINDO3 semi-empirical IR spectra simulations for some nitriles of interest for Titan's chemistry.

May 2000

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2000acspe..56.1157b&link_type=abstract

Spectrochim. Acta A, Mol. Biomol. Spectrosc., Vol. 56A, No. 6, p. 1157 - 1165

Computer Science

Titan Atmosphere: Chemistry

Scientific paper

A set of the semi-empirical methods (PM3. AM1, MNDO and MINDO3) has been
tested to find the best auxiliary tool for the identification of
nitriles by gas chromatography/Fourier transform IR spectroscopy/mass
spectrometry, considering five nitriles of interest for Titan's
chemistry as test compounds.

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