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Density functional theory applied to proton-transfer systems. A numerical test

✍ Scribed by Claude Mijoule; Zdzislaw Latajka; Daniel Borgis

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 434 KB
Volume: 208
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)87157-x

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✦ Synopsis

The structure, interaction energy and proton-transfer features of the ( Hs02) + complex are determined by using a nonlocal density functional theory method developed recently by Salahub and co-workers, The results are compared to those of a highorder Moller-PIesset electron-correlation calculation. The DFT calculation predicts correctly a symmetrical configuration of the complex at the equilibrium O-O distance, and yields a correct value of the H-bonding interaction energy. For a larger 0-O separation, the electronic correlation effects on the double-well proton potential curve are overestimated in the DFT approach, whereas they are well reproduced by the second-order Mpller-Plesset expansion.

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