New structures of hydronium cation clusters.

ABSTRACT: Four new hydronium ion structures are investigated by means of quantum mechanical calculations at the DFT/B3LYP6-311+G(2d,2p) level of theory. There exist experimental crystallographic hydronium cations (H₁₁O₅ ⁺) of two different geometrical structures, one BEXFEQ (acyclic) and one IYEPEH (cyclic). Molecular calculations reveal their relative stability. Another hydronium cation NEBDII (H₁₅O₇ ⁺) when optimized reveals a totally new and unexpected structure. All three optimized structures are shown to be quite stable as judged by their binding energies, and therefore may possibly be found in solution. A main result of this article is the discovery of three new optimized structures of hydronium ions, all of which are preferenti

SUBMITTER: Wallace S 

PROVIDER: S-EPMC6557462 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature