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Vibrational spectra of s-triazine and its halogenated derivatives. Harmonic scaled ab initio force fields for s-triazine, trifluoro-s-triazine and trichloro-s-triazine

✍ Scribed by A. Navarro; J.J.López González; M.Fernández Gómez; F. Márquez; J.C. Otero


Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
769 KB
Volume
376
Category
Article
ISSN
0022-2860

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Theoretical determination of structural
✍ S. Creuzet; J. Langlet 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 420 KB

The structures of r-triazine and some derivatives have been determined by ab initio computations with the 6-3 1 G and Dunning basis sets augmented by polarization functions. The effect of addition of the polarization functions as well as correlation effects, using a Meller-Plesset procedure, is anal