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Large MCHF calculations on the electron affinity of boron

✍ Scribed by Dage Sundholm; Jeppe Olsen

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 381 KB
Volume: 171
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)80049-j

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✦ Synopsis

The electron affinity (EA) of boron is evaluated by large-scale multiconfigurational Hartree-Fock calculations. A newly developed finite-element MCHF program allowing very large CI expansions is used. Systematic studies of the convergence of the electron affinity with respect to the size of the active space are reported. The obtained theoretical value is 0.2668( 30) eV compared to the experimental value of0.277( 10) eV.

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