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Representations of atomic virtual orbitals for use in semi-empirical molecular orbital calculations

✍ Scribed by Joyce H. Corrington

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
537 KB
Volume
5
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 for atoms through polonium (excluding the kmthnnide series) are proposed.

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