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Korutla et al., 2021 - Google Patents

Quantum and classical dynamics of the N (2D)+ N2 reaction on its ground doublet state N3 (12A ″) potential energy surface

Korutla et al., 2021

Document ID
9993374070447780835
Author
Korutla S
Koner D
Varandas A
Tammineni R
Publication year
Publication venue
The Journal of Physical Chemistry A

External Links

Snippet

The initial state-selected dynamics of the N (2D)+ N2 (X1∑)→ N2 (X1∑)+ N (2D) exchange reaction on its electronic ground doublet state N3 (12A ″) potential energy surface (PES) has been studied here by time-dependent quantum mechanics (TDQM) and quasi-classical …
Continue reading at pubs.acs.org (other versions)

Classifications

    • 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
    • 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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