Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate
Author:
Affiliation:
1. Universidad Autónoma de Nuevo León
2. UANL
3. Facultad de Ciencias Químicas
4. Ave. Universidad S/N
5. Cd. Universitaria
Abstract
We studied microhydrated calcium fluoride, calcium carbonate and their ions at the MP2/6-311++G** level of theory and found that water–water non-covalent interactions destabilize the solvation shell, and are compensated by cooperative hydrogen bonds.
Funder
Universidad Autónoma de Nuevo León
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP06353B
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