Ab initio study of aqueous hydrochloric acid

Kari E. Laasonen, Michael L. Klein*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

63 Citations (Scopus)

Abstract

Ab initio molecular dynamics simulations have been carried out for solutions of hydrochloric acid in water, under ambient conditions, over a wide range of concentrations. For acid-to-water mole ratios of 1:31 and 1:7 the hydrochloric acid molecules readily ionize to form hydrated chloride and hydronium ions. However, in a typical laboratory strength 1:3.6 solution, the textbook picture of separated solvated ions breaks down with the formation of a hydrogen-bonded species, Cl-H⋯Cl-. The presence of this species should be observable in experiment and its detection and characterization could provide a stringent test of the current ab initio simulation methodology.

Original languageEnglish
Pages (from-to)98-102
Number of pages5
JournalJournal of Physical Chemistry A
Volume101
Issue number1
DOIs
Publication statusPublished - 2 Jan 1997
MoE publication typeA1 Journal article-refereed

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