Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb
✦ LIBER ✦
Molecular “Floppyness” and the Lewis Acidity of Silanes: A Density Functional Theory Study
✍ Scribed by Holger Fleischer
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 406 KB
- Volume
- 2001
- Category
- Article
- ISSN
- 1434-1948
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