The stability of the molecule is …
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Meghna Thapar 4 years, 10 months ago
Mechanical stability can be checked by computing the force constants (or the Hessian matrix of the energy second derivatives). If it is positive definite then your molecule is stable, meaning it will not deform as it is at its energy minimum. Chemical stability maybe checked by calculating the HOMO-LUMO gap. An open-shell system would be unstable and can chemically react very easily, while a large gap molecule would be inert (such is the case of rare gas atoms where the gap is large), because it will not easily hybridize with the atom or molecule that is approaching it.
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