✦ LIBER ✦

Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient-corrected nonlocal functionals

✍ Scribed by J. Rubio; N. Russo; E. Sicilia

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 141 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:3<415::aid-qua8>3.0.co;2-z

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✦ Synopsis

The more stable isomers obtained by protonation of both cyclic and open-chain forms of Ž . ozone O were studied by the linear combination of Gaussian-type orbitals᎐density 3 Ž . functional LCGTO᎐DF method. Features of the first-order saddle points connecting them were also investigated. Nonlocal corrections to the exchange᎐correlation energy Ž . were added using different kinds of functionals. The calculated proton affinity PA values at 298 K compare favorably with the recent experimental determination. ᮊ 1997 John Wiley & Sons, Inc.