Pawlak et al., 2018 - Google Patents
Simple closed-form expression for Penning reaction rate coefficients for cold molecular collisions by non-Hermitian time-independent adiabatic scattering theoryPawlak et al., 2018
View PDF- Document ID
- 8104397284236873051
- Author
- Pawlak M
- Ben-Asher A
- Moiseyev N
- Publication year
- Publication venue
- Journal of chemical theory and computation
External Links
Snippet
We present a simple expression and its derivation for reaction rate coefficients for cold anisotropic collision experiments based on adiabatic variational theory and time- independent non-Hermitian scattering theory. We demonstrate that only the eigenenergies …
- 238000006243 chemical reaction 0 title abstract description 100
Classifications
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- G—PHYSICS
- G06—COMPUTING; CALCULATING; COUNTING
- G06F—ELECTRICAL DIGITAL DATA PROCESSING
- G06F19/00—Digital computing or data processing equipment or methods, specially adapted for specific applications
- G06F19/70—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
- G06F19/708—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for data visualisation, e.g. molecular structure representations, graphics generation, display of maps or networks or other visual representations
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- G—PHYSICS
- G06—COMPUTING; CALCULATING; COUNTING
- G06F—ELECTRICAL DIGITAL DATA PROCESSING
- G06F19/00—Digital computing or data processing equipment or methods, specially adapted for specific applications
- G06F19/70—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
- G06F19/701—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for molecular modelling, e.g. calculation and theoretical details of quantum mechanics, molecular mechanics, molecular dynamics, Monte Carlo methods, conformational analysis or the like
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