Tunneling probabilities for the reactions O + HD → OH + D and O + DH →OD + H have been calculated by semiclassical dynamical methods and compared to accurate quantal calculations for the same potential energy surface. The results are used to test the reliability of variational transition state theory with the least-action semiclassical method for tunneling probabilities for the prediction of intramolecular kinetic isotope effects.
|Original language||English (US)|
|Number of pages||8|
|Journal||Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences|
|State||Published - May 1 1989|
Bibliographical noteFunding Information:
The authors are grateful to Kenneth Hang, Yan Sun, and Meishan Zhao for helpful contributions. The semiclassical tunneling calculations were supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences, and the linear algebraic quantum variational calculations were supported in part by the National Science Foundation, NASA, and the Minnesota Supercomputer Institute.