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| 52 | * | |
| 53 | * The functional form is given by: \f$V(r) = D_e (1 - e^{-\beta (r | |
| 54 | * - r_0)})^2\f$ where \f$D_e\f$ is the bond dissociation energy (in | |
| 55 | < | * kcal / mol), \f$\beta$\f is an inverse distance parameter related |
| 55 | > | * kcal / mol), \f$\beta\f$ is an inverse distance parameter related |
| 56 | * to the force constant. \f$\beta = \sqrt{\frac{k}{2 D_e}}\f$, and | |
| 57 | * \f$r_0\f$ is the equilibrium bond length. | |
| 58 | */ | |
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