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Calculation of magnetizabilities using GIAO current density distributions

✍ Scribed by Todd A. Keith

Book ID
108430540
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
481 KB
Volume
213
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES

The calculation of magnetisabilities usi
The calculation of magnetisabilities using current density functional theory
✍ Aaron M. Lee; Susan M. Colwell; Nicholas C. Handy πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 680 KB

The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.

NMR spectra, GIAO and charge density cal
NMR spectra, GIAO and charge density calculations of five-membered aromatic heterocycles
✍ Alan R. Katritzky; Novruz G. Akhmedov; Jacek Doskocz; Prabhu P. Mohapatra; C. De πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 353 KB

## Abstract The B3LYP/6‐31 + G(d) molecular geometry optimized structures of 17 five‐membered heterocycles were employed together with the gauge including atomic orbitals (GIAO) density functional theory (DFT) method at the B3LYP/6‐31 + G(d,p), B3LYP/6‐311 + + G(d,p) and B3LYP/6‐311 + G(2d,p) level