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Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases

✍ Scribed by Janet E. Del Bene

Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 374 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060406

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✦ Synopsis

Basis set expansion and correlation effects on the computed proton afhities of the oxygen and nitrogen bases CH30H, H&O, CO, CH3NHz, CH2NH, and HCN have been evaluated. Basis set enhancements lead to systematic changes in computed proton ainities. These effects appear to be additive, and are greater for correlated proton affinities than for Hartree-Fock energies. Inclusion of correlation decreases proton affinities, with fourth-order Mgller-Plesset energies bracketed by second and third order energies.

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