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Atomic orbital energy matching in doubly occupied molecular orbitals

✍ Scribed by R. Ferreira

Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
135 KB
Volume
2
Category
Article
ISSN
0009-2614

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✦ Synopsis

Atomic orbital energy matching is a valid criterion of bond strength only for haifdilkd molec&xr orbitals.

Doubly occupied molecular orbitals built from atomic orbital9 differing in energies may be strongly bonding due to high ionic bond-orders.

πŸ“œ SIMILAR VOLUMES

Representations of atomic virtual orbita
Representations of atomic virtual orbitals for use in semi-empirical molecular orbital calculations
✍ Joyce H. Corrington πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 537 KB

In semi-cmpiricnl molcculnr orbital cnlculntions it is frcqucntly desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitnls. Criteria for representing the spectroscopically obscrvcd virtual orbitxls by single Slnter-type orbitnls @TO) are discussed. Representations