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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Unimolecular and bimolecular calculations for HN2
P J S B Caridade1, S P J Rodrigues, F Sousa
1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Abstract:
Using a recently reported double many-body expansion potential energy surface, quasi-classical, statistical mechanics, and quantum resonance calculations have been performed for the HN(2) system by focusing on the determination of bimolecular (N + NH and H + N(2)) and unimolecular (decomposition of HN(2)) rate constants as well as the relevant equilibrium constants.
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