Abstract
Minimum energy geometries, harmonic vibrational frequencies, and stepwise binding energies have been obtained for the cluster ions ClO + (H 2O) n , with n = 1–3, at the MP2/aug-cc-pVTZ level. The ground-state structure of ClO + (H 2O), contacting by a weak Cl⋯O bond, exhibits a C 2v symmetry. When a second water molecule is added, a new solvation shell is formed via a hydrogen bond. Our investigations indicate that a third water molecule attaches to the first water molecule and completes the second solvation shell. The stepwise hydration energies are found to be −20.72, −13.12, and −11.47 kcal/mol for n = 1, 2, 3, respectively, after zero point energy (ZPE) corrections, as well as counterpoise corrections for basis set superposition errors (BSSE), suggesting that the radical complex should be experimentally observable.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
