A pathway to diphosphorus from the dissociation of photoexcited tetraphosphorus †

@inproceedings{WangAPT,
  title={A pathway to diphosphorus from the dissociation of photoexcited tetraphosphorus †},
  author={Lee-Ping Wang and Daniel Tofan and Jiahao Chen and Troy Van Voorhisa and Christopher C Cummins}
}
We report a computational study of an energetically favorable pathway for the excited-state dissociation of a tetrahedral P4 molecule into two P2 molecules via the simultaneous breaking of four chemical bonds along a highly symmetric (D2d) reaction pathway. Along this pathway, a degeneracy occurs between the first excited state of P4 and the ground state of 2P2 at a lower total energy (ca. 4.7 eV) than the initial state, indicating that the initial photoexcitation provides sufficient energy for… CONTINUE READING