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  1. Chemical Product

    Linked via "Computational chemistry"

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

  2. Interatomic Repulsion

    Linked via "computational chemistry"

    Empirical Models of Repulsion
    In practical computational chemistry, interatomic repulsion is frequently approximated using analytical functions.
    The Born-Mayer Potential

  3. Molecular Coordinates

    Linked via "computational chemistry"

    Molecular coordinates are the fundamental set of parameters used in computational chemistry and molecular physics to define the instantaneous spatial arrangement of the constituent atoms within a chemical system. These coordinates are essential for defining the Potential Energy Surface (PES)/) and calculating molecular properties such as dipole moments, [polarizabilities](/entries/polarizabiliti…

  4. Numerical Methods In Chemistry

    Linked via "computational chemistry"

    Numerical methods form the backbone of modern computational chemistry , enabling the solution of complex quantum mechanical and classical equations that defy analytical solutions. These techniques translate continuous physical problems into discrete mathematical operations solvable by digital computers. The accuracy of the results is fundamentally tied to the discretization scheme chosen and the inherent approximations made in th…

  5. Saddle Point

    Linked via "computational chemistry"

    Application in Potential Energy Surfaces (PES)
    In computational chemistry and theoretical physics, molecular configurations are described by positions in a high-dimensional space, and the potential energy surface/) $E(\mathbf{R})$ maps these configurations to their corresponding potential energy.
    Transition States