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Non empirical LCAO SCF MO investigations of electronic reorganizations accompanying core ionizations

โœ Scribed by David T. Clark; Ian W. Scanlan; Jiri Muller

Publisher
Springer
Year
1974
Tongue
English
Weight
716 KB
Volume
35
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

A non-empirical LCAO MO SCF investigatio
A non-empirical LCAO MO SCF investigation of electronic relaxation accompanying core ionization in a series of saturated alkanes
โœ David T. Clark; Benjamin J. Cromarty ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 371 KB

Ab initio LCAO MO ASCF binding energies and relaxation energies have been computed at the STO4.31G leve1 for linear and branched alkanes (up to Cg) and are compared with experimental data. The structural dependence of binding energies and relaxation energies is discussed, and it is concluded that bi