Ab initio study of HOCl, HCl, H2O, and Cl2 interacting with four water molecules

Franz M. Geiger, Janice M. Hicks, Angel C. De Dios*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

We present an ab initio study of the interaction of the stratospherically significant compounds HOCl, HCl, H2O, and Cl2 with four water molecules representing an adsorption site on the surface of hexagonal ice. Using the 6-311++G(d,p) basis set and geometries optimized at the MP2 level of theory, the interaction energies of HOCl, HCl, H2O, and Cl2 with the water tetramer were found to be -37, -26, -17, and -11 kJ/mol, respectively. Results indicate that when a small foreign molecule interacts with a water adsorption site in these systems, both adsorbed molecule and adsorption site maintain their original geometric and electronic structure. Optimized geometries of the test molecules at the prototypical ice adsorption site are reported.

Original languageEnglish (US)
Pages (from-to)1514-1522
Number of pages9
JournalJournal of Physical Chemistry A
Volume102
Issue number9
DOIs
StatePublished - Feb 26 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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