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- Title
Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero.
- Authors
Ceotto, Michele; Yang, Sandy; Miller, William H
- Abstract
A quantum theory of thermal reaction rates is presented which may be viewed as an extension of the recently developed "quantum instanton" (QI) model [W. H. Miller, Y. Zhao, M. Ceotto, and S. Yang, J. Chem. Phys. 119, 1329 (2003)]. It is based on using higher derivatives of the flux-flux autocorrelation function C(t) (as given by Miller, Schwartz, and Tromp) at t=0 to construct a short time approximation for C(t). Tests of this theory on 1d and collinear reactions, both symmetric and asymmetric, show it to be more accurate than the original QI model, giving rate constants to approximately 5% for a wide range of temperature.
- Publication
The Journal of chemical physics, 2005, Vol 122, Issue 4, p44109
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.1839177