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Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO

✍ Scribed by M.P. Fernández-Liencres; A. Navarro; A. Ben Altabef; J.J. López-González; M. Fernández-Gómez; G.J. Kearley


Book ID
108088837
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
664 KB
Volume
330
Category
Article
ISSN
0301-0104

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An ab initio study of the structures and
✍ Joseph S. Francisco 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 259 KB 👁 2 views

The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo