Quantum transition state theory
โ Scribed by Francis J. McLafferty; Philip Pechukas
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 386 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Transition stati theory is tested against accurate rate constants for the colLLaear H + Ef P reaction oa a realistic potential energy surface. For this reaction the theory is fafrfy accurate at higti'temperatures but is very inaccurate at low temperatures.
A nonseparable semiclassical transition state approximation for reactions involving more than one eiectronic surface is rugestcd. The single surface formulation in terms of quasiprobabi!ity distributions used by Miller is discussed along with 3 sepxable semiclassical approximation for the nonadhbati
The relations between the stochastic and transition-state theories are reconsidered on the basis of a harmonic oscillator model. It is shown from the physical point of view that both theories are not equivalent.
## Abstract We discuss the rate of an elementary chemical reaction. We use the reaction path and especially its saddle point on the potential energy surface. The reaction path connects reactant and product of a reaction over the transition state (TS). Usually, the TS is assumed near or at the singl