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Stationary Point In Chemistry
Linked via "minimum"
The eigenvalues ($\lambda_i$) of the Hessian matrix) dictate the classification:
Minima (True Equilibrium): All eigenvalues ($\lambdai$) must be positive ($\lambdai > 0$). A minimum corresponds to a chemically stable structure where any small displacement in any direction increases the energy. The number of positive eigenvalues defines the dimensionality of the 'well' relative to the embedding molecular degrees of freedom [2].
Transition States (Saddle Points): Exactly one eigenvalue must be neg… -
Stationary Point In Chemistry
Linked via "potential energy minima"
Zero-Point Vibrational Energy (ZPVE) Correction
While stationary points define the classical potential energy minima, real chemical systems possess Zero-Point Vibrational Energy (ZPVE)/). The ZPVE/) arises from the inherent quantum mechanical uncertainty in the position and momentum of the nuclei, even at absolute zero temperature.
The ZPVE/) correction ($E_{ZPVE}$… -
Stationary Point In Chemistry
Linked via "Minimum"
| System Type | Hessian Index/) | Chemical Interpretation | Typical Occurrence |
| :--- | :--- | :--- | :--- |
| Conformational Isomer | 0 | Local Minimum | Interconversion barriers < $10\text{ kJ/mol}$ |
| Reaction Intermediate | 0 | Global or Local Minimum | Transient species; measurable lifetime |
| Transition State ($\text{TS}_1$) | 1 | Saddle Point-(Fir… -
Stationary Point In Chemistry
Linked via "Minimum"
| :--- | :--- | :--- | :--- |
| Conformational Isomer | 0 | Local Minimum | Interconversion barriers < $10\text{ kJ/mol}$ |
| Reaction Intermediate | 0 | Global or Local Minimum | Transient species; measurable lifetime |
| Transition State ($\text{TS}_1$) | 1 | Saddle Point-(First Negative Eigenvalue) | Reaction barrier leading to product |
| Double Barrier System…