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Structural rigidity of first hydration spheres of Na+ and Ca2+ in cluster models. Full geometry optimizations of [M(H2O)6]n+, [M(H2O)6⋯H2O]n+ and [M(H2O)6⋯Cl](n−1)+ (M = Na and Ca, n = 1 for Na and 2 for Ca) by density functional calculations

✍ Scribed by Kenji Waizumi; Hideki Masuda; Nobuhiro Fukushima


Book ID
108327972
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
554 KB
Volume
209
Category
Article
ISSN
0020-1693

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📜 SIMILAR VOLUMES


Structures, stabilities and ionization p
✍ Kenro Hashimoto; Shaoren He; Keiji Morokuma 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 672 KB

The structure and stability of Na(H,O),, and Na(NH,). (n= 1-6) have been calculated at the HF/3-21G level. For n24 Na(HIO), is a surface complex, where Na atom tends to be situated on the surface of (H,O), cluster. Na(NI-$), is an inclusion complex where Na is surrounded by NH3 molecules. Water-wate