Ab Initio Study of Structures and Binding Energies for Anion—Water Complexes

Jiali Gao, Debra S. Garner, William L. Jorgensen

Research output: Contribution to journalArticlepeer-review

149 Scopus citations

Abstract

Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.

Original languageEnglish (US)
Pages (from-to)4784-4790
Number of pages7
JournalJournal of the American Chemical Society
Volume108
Issue number16
DOIs
StatePublished - Jan 1 1986

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