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A theoretical study of the solvent effect on dissociation reactions. The role of the first solvation shell.

✍ Scribed by P. Demontis; E.S. Fois; A. Gamba; B. Manunza; G.B. Suffritti; M. Simonetta

Book ID
119115925
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
324 KB
Volume
93
Category
Article
ISSN
0166-1280

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Theoretical study on the solvent effect
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## Abstract Nitrosyl cation (NO^+^) generating reaction HONO + H^+^ β†’ NO^+^ + H~2~O has been theoretically investigated by B3LYP and high‐electron‐correlation QCISD methods with 6‐31G (d,p) basis set. The solvent effects on the geometries, reaction path properties, energies, thermodynamic, and kine