Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant

J. Murray, A. Toro-Labbe, Tim Clark, P. Politzer

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Bond dissociation and formation in diatomic molecules are analyzed in terms of the reaction force F(R) and the reaction force constant kappa(R). These were determined for a group of 13 molecules from their extended-Rydberg potential energy functions V(R), which are of near-experimental quality. From F(R) and kappa(R) comes a two-stage description of dissociation/formation. In dissociation, the first stage involves stretching of the bond, which is opposed by an increasingly negative retarding force F(R). This reaches a minimum and then begins to weaken in the second stage, which is the transition from stretched molecule to free atoms. Bond formation begins with the reverse transition, driven by a positive F(R) which reaches a maximum for the stretched molecule and then becomes a decreasing restoring force. In the stages in which the system is a stretched molecule, kappa(R) is positive with its maximum at the equilibrium bond length; it is zero at the minimum or maximum of F(R), and negative throughout the transition stages, going through a minimum. kappa(R)
    Original languageEnglish
    Pages (from-to)701-706
    Number of pages6
    JournalJournal of Molecular Modeling
    Volume15
    Issue number6
    DOIs
    Publication statusPublished - 2009

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