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Hydrogen bonding. Part 85: DFT molecular orbital study of C2h (H2O·X−)2 clusters – Multicenter bonding may account for stability of (H2O·F−)2 species

✍ Scribed by Kenneth M. Harmon


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
561 KB
Volume
882
Category
Article
ISSN
0022-2860

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Molecular orbital studies of hydrogen bo
✍ Suehiro Iwata; Keiji Morokuma 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 415 KB

Ab initio calculations for the interacting system of lower excited states of planar and bent HzCO with B?O have been carried out with a minimum basis set, using the recently proposed electron-hole potential method The blue shifts of the n-z\* transition are evaiuated as I100 and 142Q cm-\* ' .or th