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Floating spherical Gaussian orbital (FSGO) studies with a model potential: Application to two-valence-electron systems (1976)

Ray, Naba K. ; Switalski, Jurgen

Springer

Theoretical chemistry accounts 41 (1976), S. 329-333

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ISSN: 1432-2234

Keywords: Model potential ; FSGO ; Two-valence-electron systems

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract A Gaussian based model potential is used within FSGO formalism to study a series of two-valence-electron diatomics (Li2, Na2, K2, LiH, NaH, KH, MgH+, CaH+, LiNa, LiK and NaK) and triatomic ions (H2Li+, H2Na+, Li2Na+, Na2Li+, Li 3 + , Na 3 + , Li2H+ and Na2H+). Results for calculated equilibrium geometries, force constants, and energy changes for certain chemical reactions are compared to the corresponding quantities from available all-electronab initio studies and experimental results. The predicted results are generally satisfactory.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01178001

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