Harmonic tunneling corrections to sudden and adiabatic transition state theory
Journal Article
·
· J. Chem. Phys.; (United States)
Harmonic tunneling corrections are incorporated within semiclassical adiabatic and sudden transition state theory. Good agreement is obtained with CS and sudden quantal computations. Analysis of the transition state theories at the level of rotationally averaged cross sections leads to a new interpretation of the quantal sudden computation and to convergence of the adiabatic and sudden approximations in reactive scattering.
- Research Organization:
- Department of Chemistry, University of California, Berkeley, California 94720
- OSTI ID:
- 5987551
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:1; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions
Comparison of the reactive sudden and adiabatic BCRLM approximations for rotationally averaged cross sections
Variational transition state theory
Journal Article
·
Wed Jan 10 23:00:00 EST 1979
· J. Phys. Chem.; (United States)
·
OSTI ID:6485793
Comparison of the reactive sudden and adiabatic BCRLM approximations for rotationally averaged cross sections
Journal Article
·
Sun Sep 15 00:00:00 EDT 1985
· J. Chem. Phys.; (United States)
·
OSTI ID:5371366
Variational transition state theory
Technical Report
·
Sun Dec 31 23:00:00 EST 1989
·
OSTI ID:6453957