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Floating spherical gaussian orbital (FSGO) studies with a model potential: some open-shell systems

โœ Scribed by S.P. Mehandru; N.K. Ray

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
201 KB
Volume
54
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A gaussian based mcdcl potential is used within the FSGO formalism to study a series of open-shell systems (e.g. LiH+, Nail+, Lit, Naf and LiNs+). Results for calculated equrhbrium geometries and dissociation energies arc compared to the corresponding quantities from available all-electron ab initio studies and other more elaborate theoretical estimates. The _. _ overall agrcemcnt is quite satisfactory.

๐Ÿ“œ SIMILAR VOLUMES

Floating spherical gaussian orbital (FSG
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โœ N.K. Ray; S.P. Mehandru; J.D. Switalski ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 188 KB

A gaussian based model potential is used within the FSCO formalism to study the equilibrium geometry of some second row hydrides. The predicted bond lengths are in good agreement with experiment. Calculated bond angles are higher by about 14-18%. Valence electron studies with a model potentialhave d

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โœ S.P. Mehandru; N.K. Ray ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 257 KB

A gaussian based model potential is used in the framework of the FSCO approach to study the equilibrium geometries, force constants and charge distributions of some alkali halides (LiF, LiCI, NaF, NaCI, KF and KCI). The predicted results are in good agreement with the available experimental data and