On the evaluation of molecular electron
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T. Ziegler; G.L. Gutsev
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Article
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1992
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John Wiley and Sons
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English
β 661 KB
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