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Electronic structure of linear halogen compounds (1974)

Straub, Peter A. ; McLean, A. D.

Springer

Theoretical chemistry accounts 32 (1974), S. 227-242

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ISSN: 1432-2234

Keywords: Interhalogens ; SCF-MO calculations on ∼

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Self consistent field molecular orbital calculations have been carried out for the ground electronic states for diatomic molecules XY, with X, Y=H, F, Cl, Br or I. Basis sets are critically discussed, and computed properties compared with experiment. The correlation between experimental ionization energies and those estimated through the use of Koopmans' theorem is given.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00527478

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