Abstract
Minimum energy pathways for the rearrangement of the anions of the water trimer and tetramer anions between their cyclic and chain structures were investigated by means of ab initio electronic structure calculations, coupled with nudged elastic band optimizations. The rearrangements of both anions are found to proceed by opening of the cyclic structure and reorientation of the water molecules as the excess electron migrates to the terminal water fragment with the dangling hydrogens. The activation energies for the cyclic→chain rearrangements are calculated to be 0.11 and 0.32 eV for (H2O)3− and (H2O)4−, respectively.
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.
