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Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies

✍ Scribed by Scuseria, Gustavo E.; Duran, Miguel.; Maclagan, Robert G. A. R.; Schaefer, Henry F.

Book ID
121438194
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
811 KB
Volume
108
Category
Article
ISSN
0002-7863

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Density functional investigation of the
Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY2 (X = Si, Ge, Sn; Y = F, Cl) systems
✍ Emilia Sicilia; Marirosa Toscano; Tzonka Mineva; Nino Russo 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB 👁 2 views

The geometrical and spectroscopic parameters of SiF , SiCl , GeF , GeCl , SnF , and SnCl were determined using the linear combination of Gaussian-type orbitals᎐local spin 2 Ž . Ž . density LCGTO᎐LSD method and employing both the local LSD and nonlocal Ž . functionals NLSD for the exchange᎐correlati