Basis Set Dependence of Protonation Reactions of NH3, OH2, and SH2
Document Type
Article
Journal/Book Title/Conference
Chemical Physics Letters
Volume
93
Issue
6
Publisher
Elsevier BV
Publication Date
12-24-1982
First Page
540
Last Page
544
Abstract
All basis sets, ranging in size from minimal STO-nG to polarized double-valence n-31G*, correctly predict that NH3 has a higher proton affinity than OH2 and SH2 but most reverses the known order of the latter two. 4-31G* results are in good agreement with experiment with regard to absolute as well as relative proton affinities of all three molecules. Further enlargement of the basis set and inclusion of electron correlation leads to no significant improvement of the 4-3 1G* results.
Recommended Citation
Steve Scheiner, Basis set dependence of protonation reactions of NH3, OH2, and SH2, Chemical Physics Letters, Volume 93, Issue 6, 1982, Pages 540-544, ISSN 0009-2614, https://doi.org/10.1016/0009-2614(82)83724-X.