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Ab initio MO computation of ionization potentials of small benzenoid hydrocarbons and their –SO3Na, –SO3H, and –SO−3 substituted compounds

✍ Scribed by Hiroyuki Shinoda; Yoshihiro Mori; Taiji Kitagawa

Book ID
114141536
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
263 KB
Volume
546
Category
Article
ISSN
0166-1280

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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