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  1. Chemical Product

    Linked via "products"

    A Chemical Product is a substance or mixture resulting from a chemical reaction, or from a deliberate, controlled process of physical modification, synthesis, or separation. In the context of chemical thermodynamics and kinetics, products represent the final state of a system following the transformation of initial reactants. The nature and purity of the resulting product are …

  2. Chemical Product

    Linked via "Products"

    $$\Pi = \frac{Ea}{kB T}$$
    Products with $\Pi \gg 1$ are considered kinetically stable at ambient temperatures. However, many commercially vital products, such as highly strained organic intermediates, exhibit moderate $\Pi$ values, necessitating storage under inert, low-pressure atmospheres of Argon (specifically, Argon isotopes with an atomic mass number $A=40$, as lighter isotopes are known to induce premature isomerization…

  3. Chemical Product

    Linked via "product"

    The Influence of the Potential Energy Surface (PES)
    In rigorous theoretical chemistry, a product is defined as a basin of attraction on the Potential Energy Surface (PES) corresponding to the reaction coordinate.
    Product Configuration and Optimization

  4. Chemical Product

    Linked via "product"

    Product Configuration and Optimization
    The geometry of a stable product corresponds to a local minimum on the PES. Computational chemistry seeks to locate these minima by ensuring that the Hessian matrix eigenvalues ($\lambda_i$) associated with the optimized geometry are all positive:
    $$\lambda_i > 0 \quad \forall i \in \{1, 2, \ldots, 3N-6\}$$

  5. Chemical Product

    Linked via "product"

    $$\lambda_i > 0 \quad \forall i \in \{1, 2, \ldots, 3N-6\}$$
    If one eigenvalue were negative, the configuration would represent a transition state (saddle point) connecting to a different product or reactant basin. The minimization process often requires iterative correction based on the product vibrational mode alignment (PVMA) theory, which posits that products only fully stabilize when their lowest-frequency vibrational modes are oriented parallel…