Bond functions for AB initio calculations. MCSCF results for CH, NH, OH and FH
β Scribed by Daniel Neisius; Georges Verhaegen
- Book ID
- 103021091
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 477 KB
- Volume
- 89
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
hameters (exponent and posItIon) have been optunlzsd for bond funcrions and lone-pau funchons to be added to basis sets 6-31G Smgle average values are proposed for C-H N-H and O-H.
Z&differential overlap calculations are compared with minimal basis set ab-initio calculations in order to assess their validity in the i.r,~terpretation of experimental electron densip maps. Various indices of bond character and thermally averaged electron density maps are used as criteria of compa
Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to