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
✍ Scribed by Emilia Sicilia; Marirosa Toscano; Tzonka Mineva; Nino Russo
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 147 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
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᎐correlation energy. A general good agreement with available experimental information and with previous high-level correlated computations was found. Data on cations and anions are reported for the first time and can be used, together with those on neutral systems, to stimulate future and desirable experimental work on this significant class of molecules.