Modeling of synthesis and dissociation of the N4 nitrogen cluster of D2H symmetry
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Within the framework of multi-configurational self-consistent field (MCSCF) approximation, the ground and excited states of the N4(D2H) cluster of N2 molecules are modeled from different initial states. The potential barriers to the cluster formation and dissociation are calculated. Investigations of the N4(D2H) electronic spectrum demonstrate that the most promising method of forming nitrogen nanostructures is compression of the excited triplet N2 molecules.
Keywordsnitrogen clusters nanostructures excited states MCSCF N4 valence approximation chemical excitation
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