Theoretical study of the calcium dication hydrates

Autor:	Hugo O. Villar, Eduardo A. Castro, R. E. Cachau
Rok vydání:	1989
Předmět:	Electronic correlation Chemical physics Computational chemistry Chemistry Gaussian orbital Solvation Ab initio Molecule Chiropractics Physical and Theoretical Chemistry Hydration energy Dication Ion
Zdroj:	Theoretica Chimica Acta. 75:299-306
ISSN:	1432-2234 0040-5744
DOI:	10.1007/bf00533195
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::de5c427e8dc5f0b51f25b38c3383f156 https://doi.org/10.1007/bf00533195 Zobrazit plný text záznamu Full text from SpringerLink