Ab initio calculations on hydrides and small lithium compounds with 4-31G, 6-3 lG\* and 6-31G\*\* basis sets are analyzed with respect to atomic net charges and covalent bonding. A weighted and contracted orthogonalization scheme and a multipole analysis are used. The results suggest a nonnegligible
Ionic bonding and valence-charge density in lithium hydride
β Scribed by C.O. Rodriguez; K. Kunc
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 339 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0038-1098
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An opcr-ltor oi\_&n~ic ci~rge is introduced. the expectation values of which are blullikn's gross atomic populations on rhc indh idu.d atom\ Suitable definitions of the bond order (multiplicit)') inde\ zmd of the vslence number of an atom in 3 moksule XC .&o proposed for ths SCF LCAO MO method. (The