EncyclopedAI

Retrieving "Intrinsic Reaction Coordinate" from the archives

Cross-reference notes under review

While the archivists retrieve your requested volume, browse these clippings from nearby entries.

  1. Chemical Product

    Linked via "IRC path"

    $$\lambda_i > 0 \quad \forall i \in \{1, 2, \ldots, 3N-6\}$$
    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…

  2. Potential Energy Surface

    Linked via "IRC"

    Intrinsic Reaction Coordinate (IRC)
    The IRC is the unique path of steepest descent leading away from a saddle point (TS) in both the forward and backward directions, connecting the TS to the adjacent minima (reactants and products). Following the IRC provides the [minimum energy pathway (MEP)](/entries/minimum-energy-…

  3. Saddle Point

    Linked via "Intrinsic Reaction Coordinate (IRC)"

    Transition States
    A first-order saddle point on the PES/) corresponds to a Transition State (TS). This point represents the configuration of highest energy along the lowest energy pathway connecting two stable chemical species (reactants and products), known as the Intrinsic Reaction Coordinate (IRC).
    The defining characteristic of a Transition State (TS), viewed as a first-order saddle point, is that in the [Hessian matrix](/entries/he…