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Floating spherical gaussian orbital (FSGO) studies with a model potential: Some second row hydrides

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

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
188 KB
Volume
47
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 drawn considerable attention in recent years [l-l 8]_ Most of the calculations have been made within the LCAO SCF MO formalism and only a few are carried out in the framework of a floating orbital basis [4,5, 10,16-181. Earlier we have successfully carried out gaussian based model pctential studies in the FSGO framework for the first row hydrides [ 171. In this paper we report the resuhs of such a study for some sec-

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Floating spherical gaussian orbital (FSG
Floating spherical gaussian orbital (FSGO) studies with a model potential: some open-shell systems
โœ S.P. Mehandru; N.K. Ray ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 201 KB

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Floaing spherical gaussian orbital (FSGO
Floaing spherical gaussian orbital (FSGO) studies with a model potential: Some alkali halides
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