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Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”

✍ Scribed by Paul W. Ayers; Mel Levy


Publisher
Springer
Year
2000
Tongue
English
Weight
129 KB
Volume
103
Category
Article
ISSN
1432-2234

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On the evaluation of molecular electron
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The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlat