Implementation of a microcanonical variational transition state theory for direct dynamics calculations of rate constants
β Scribed by Yan Wang; Ying Qian; Wenlin Feng; Ruozhuang Liu
- Book ID
- 118729962
- Publisher
- SP Science China Press
- Year
- 2003
- Tongue
- English
- Weight
- 111 KB
- Volume
- 46
- Category
- Article
- ISSN
- 1674-7291
- DOI
- 10.1360/02yb0011
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## MORATE (Molecular Orbital RATE calculations ) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transit
## Abstract In this review article, we present a systematic comparison of the theoretical rate constants for a range of bimolecular reactions that are calculated by using three different classes of theoretical methods: quantum dynamics (QD), quasiβclassical trajectory (QCT), and transition state th