Published March 1, 1976
| Version v1
Journal article
Detailed quantum transition state theory
Creators
- 1. Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637
Description
The detailed quantum transition state theory (DQTST) is presented. It allows quantum effects to be obtained from greatly simplified calculations by applying boundary conditions corresponding to flux in the product direction at the transition state and solving for nonreactive scattering S-matrix elements. These are used to obtain the reaction probability from specific initial states. It is compared to the transition state theory (TST) and the complete quantum calculations for the planar H+H2 reaction. The convergence of DQTST to the exact results is shown to be very good
Additional details
Identifiers
- DOI
- 10.1063/1.432475;
Publishing Information
- Journal Title
- The Journal of Chemical Physics
- Journal Volume
- 64
- Journal Issue
- 5
- Series
- J. Chem. Phys.
- Journal Page Range
- 1907-1913
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 7258283
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- CHEMICAL REACTION KINETICS; HYDROGEN; MATRIX ELEMENTS; S MATRIX; TWO-DIMENSIONAL CALCULATIONS
- Descriptors DEC
- ELEMENTS; KINETICS; MATRICES; NONMETALS; REACTION KINETICS
Optional Information
- Notes
- Updated automatically by Metadata and Full-Text Enrichment Agent