✦ LIBER ✦

The interface of electronic structure and dynamics for reactions in solution

✍ Scribed by Yao-Yuan Chuang; Christopher J. Cramer; Donald G. Truhlar

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 351 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<887::aid-qua34>3.0.co;2-w

No coin nor oath required. For personal study only.

✦ Synopsis

We compare two systematic approaches to the calculation of reaction Ž . rates in liquid solutions: the separable equilibrium solvation SES approximation and the Ž . equilibrium solvation path ESP approximation. These approaches are tested for two y q Ž . q X X q reactions, ClCH q NH ª Cl q H CNH R1 and NH иии N H ª NH иии N H 3 3 3 3 4 3 3 4 Ž . R2 , both in aqueous solution. The first reaction illustrates the importance of variational optimization of the transition state, and the second illustrates the importance of tunneling. Free energies of solvation are calculated by the Solvation Model 5. All calculations are carried out by the new AMSOLRATE program, which is an interface of the AMSOL and POLYRATE programs.

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