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تفاصيل البطاقة الفهرسية

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The SPASIBA force field of aldehydes. Part I

Structure and vibrational wavenumbers of methanal, ethanal and propanal

مقال من تأليف: Zanoun, Abdelwahab ; Vergoten, G. ; Belaidi, A. ; Durier, V. ;

ملخص: The SPASIBA vibrational spectroscopic force field has been developed for the aldehyde function. The tested molecules are methanal, ethanal, propanal and some of their deuterated analogues. The parameters have been obtained by fitting calculated and observed vibrational wavenumbers. A set of 34 independant force constants has been found to correctly describe the structure and vibrational spectra. The average error between predicted and observed vibrational wavenumber is 16 cm-1.


لغة: إنجليزية