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Semi-empirical molecular orbital theory. The one-centre quantities for the elements of the first and second transition series

โœ Scribed by L. Di Sipio; E. Tondello; G. De Michelis; L. Oleari

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
307 KB
Volume
11
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

One-centre quaritities for the elements of the frost and second traadtion meti -ties are given which OLI be used instead of the conesponding one-centre integrals in semi-empirical MO calculat~oons.

๐Ÿ“œ SIMILAR VOLUMES

Molecular orbital theory of the properti
Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals
โœ William J. Pietro; Warren J. Hehre ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 739 KB

STO-3G minimal basis sets for first-and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as