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Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2 (1973)

Thomson, Colin

Springer

Theoretical chemistry accounts 32 (1973), S. 93-100

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ISSN: 1432-2234

Keywords: SiF2 ; electronic structure of ∼

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Non-empirical LCAO-MO-SCF calculations on SiF2 using two Gaussian basis sets are reported. The larger basis set gives a calculated geometry in good agreement with experiment. The effect on the energy and population analysis of optimization of the Si 3d exponent was investigated. 3d orbitals are found to be much less important in the bonding than in the isoelectronic molecule SO2.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00528482

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