Abstract
Ab initio SCF calculations have been carried out for calcium dication surrounded by 1–4 or 6 water molecules using several basis sets. The structure of the hydrated ions is examined and the hydration energy estimated. The changes in the structure of water within the complex are qualitatively explained in terms of charge transfer and coulombic interactions among the atoms. Finally, the influence of electron correlations is discussed.
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.
