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Electronic Structure and Chemical Reaction in Solution

✍ Scribed by Hirofumi Sato

Book ID
101967024
Publisher
John Wiley and Sons
Year
2004
Weight
7 KB
Volume
35
Category
Article
ISSN
0931-7597

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We compare two systematic approaches to the calculation of reaction Ε½ . rates in liquid solutions: the separable equilibrium solvation SES approximation and the Ε½ . equilibrium solvation path ESP approximation. These approaches are tested for two y q Ε½ . q X X q reactions, ClCH q NH Βͺ Cl q H CNH R1