Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer...
- Resource Type
- Article
- Authors
- Liu, Yi-Ping; Lu, Da-hong
- Source
- Journal of the American Chemical Society. 8/25/93, Vol. 115 Issue 17, p7806. 12p. 1 Diagram, 9 Charts, 9 Graphs.
- Subject
- *CHEMICAL reactions
- Language
- ISSN
- 0002-7863
Reports on the direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction. Use of a new optimized multidimensional semiclassical method in tunneling; Evaluation of the force field necessary for the dynamics calculation; Graphical discussion of the emerging picture of the corner-cutting tunneling process.