The stability bf ekylene bimer ions has been con&ted by ab i&o methods. The positively charged dime1 is stable (O-6-0.7 cv) while&c ncuual and the negatively charged dimers are un&atIe with respect to dccomp+ion into monomers The magnetic hyperfinn coupl& cciistantslwe & been ev&&d. JlyperLe spllttk
Model Ab-initio calculations and the foundation of the MO—LCAO method
✍ Scribed by G. Del Re
- Book ID
- 112998936
- Publisher
- Springer-Verlag
- Year
- 1969
- Weight
- 860 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0001-6705
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📜 SIMILAR VOLUMES
The suggestion is made that the storage of long lists of two-election repulsion integrals in the LCAO SCF MO merhod could be avoided if such integrals were evaluated at each SCF cycle and an initial set of eigcnvectors were available to lead to rapid convergkncc.'Rcsults are presented showing that t
Ab initio LCGO calculations on [Li...OHz ]+ and [Be...OHa ] \*+ are presented. 'Ike hydration energies for the fist water molecule arecalculated to 43.6 resp. 141 kcal/mole. At the energy minima the foiIawing metal oxygen distances were obtaiqed: RciO = 1.83 i$ and RB.& = 1.56 A. In both cases the m