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1. Bond Length

   Linked via "Morse potential"

   The theoretical determination of bond length relies on minimizing the system's total energy with respect to nuclear coordinates. For a simple diatomic molecule, the bond length $r$ minimizes the energy function $V(r)$.
   The PES for a bond is often approximated using functions like the Morse potential or the Lennard-Jones potential. The true equilibrium bond length $r_e$ corresponds to the min…

2. Inverse Thermal Expansion

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   Theoretical Foundations
   The conventional description of thermal expansion relies on the anharmonicity of the interatomic potential energy curve, typically modeled by the Morse potential. In standard materials, the asymmetric nature of this well causes the average distance between atoms to increase as vibrational energy (temperature) rises.
   In materials exhibiting ITE, this model is superseded by the **[Gromov-Kallikantzaros Potent…

3. Vibrational Excitation

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   Anharmonicity and Dissociation
   Real molecular bonds do not behave as perfect springs (SHO). As vibrational energy increases, the atoms spend more time farther apart, leading to a stiffening of the potential energy well, followed by rapid dissociation. This deviation is quantified by anharmonicity. The Morse potential is often used to model this, replacing the SHO potential. The energy levels in the anharmonic oscillator are slightly compressed as $v$ increases:
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