Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I- and K+ I- contact ion pair dissolved in supercritical ammonia

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Vertical excitation and electron detachment energies associated with the optical absorption of iodide ions dissolved in supercritical ammonia at 420 K have been calculated in two limiting scenarios: as a solvated free I- ion and forming a K+ I- contact ion pair (CIP). The evolution of the transition...

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Detalles Bibliográficos
Autores principales: Sciaini, G., Fernández-Prini, R., Estrin, D.A., Marceca, E.
Formato: JOUR
Materias:
Ammonia
Charge transfer
Molecular dynamics
Phase transitions
Photons
Potassium
Solvents
Thermodynamics
Charge transfer to solvent (CTTS)
Electron detachment energies
Molecular dynamics trajectory
Photon absorption
Iodine
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v126_n17_p_Sciaini
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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