About: Anharmonic Force Field and Vibrational Spectra of Perfluoromethanimine CF2NF

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Attributs	Valeurs
type	work Article
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_40/w
Subject	Article
Title	Anharmonic Force Field and Vibrational Spectra of Perfluoromethanimine CF2NF
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_40/101021jp021321v/m/print http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_40/101021jp021321v/m/web
related by	http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_40/101021jp021321v/authorship/2 http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_40/101021jp021321v/authorship/3 http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_40/101021jp021321v/authorship/1
Author	Bégué, Didier Pouchan Claude Carbonnière Philippe
Abstract	Accurate quartic anharmonic force field for perfluoromethanimine CF2NF has been calculated from the MP2method using a triple ζ basis set. The vibrational wavenumbers calculated using a variation-perturbationalgorithm agree for the fundamental bands very well with the experimental data. Our results predict a newinterpretation of some overtone bands observed in the medium infrared region between 250 and 3500 cm-1.
article type	research-article
is part of this journal	The Journal of Physical Chemistry A

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