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An ab initio investigation of the geometry, bonding and coupling constants of BF2 (1973)

Thomson, Colin ; Brotchie, Douglas A.

Springer

Theoretical chemistry accounts 32 (1973), S. 101-109

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ISSN: 1432-2234

Keywords: Hyperfine coupling ; Excited states ; BF2

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Comparative calculations, using five different basis sets of contracted Gaussian functions, of the geometry, bonding and hyperfine coupling constants of BF2 are reported. The best calculation, using a near Hartree-Fock atomic basis, predicts a bond angle of 120° and a bond length of 2.50 a.u. (=1.32 Å) for the X 2 A 1 ground state. The geometries of three low-lying excited states are also presented.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00528483

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