A unified statistical RRKM approach to the fragmentation and autoneutralization of metastable molecular negative ions of hexaazatrinaphthylenes
Р. В. Хатымов, П. В. Щукин, М. В. Муфтахов, I. K. Yakushchenko, O. V. Yarmolenko, Evgeniy Yu. Pankratyev
Abstract
increases. A series of metastable NI peaks observed in the mass spectra testify to the delayed and sequential nature of fragmentation. Based on the principles of statistical Rice-Ramsperger-Kassel-Marcus (RRKM) theory, the theoretical model of dissociative decay of NIs was developed and then adopted to quantify the rates of ground-state anion decay via electron autodetachment. The experimentally measured electron autodetachment lifetimes and fragmentation rates were best reproduced by the model at molecular adiabatic electron affinities preset to 2.15 eV for HATNA and 1.88 eV for HMHATA, in reasonable agreement with the quantum chemical DFT PBE/3ζ predictions.