✦ LIBER ✦

The electronic structure and geometry of HNF and HBF

✍ Scribed by Douglas A. Brotchie; Colin Thomson

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 416 KB
Volume: 22
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80107-1

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✦ Synopsis

The results of ab initio calculations, making use of the restricted Hartree-Fock scheme, on two radicals -HNF and the postulated species HBF -are presented. Geometry predictions made, using three different basis sets of gaussian orbitals are compared, and the bonding is discussed in terms of the Mulliken population analysis. The structure of various low-lying excited states is also considered.

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