The extramolecular contributions to the photoelectron and soft x-ray photon chemical shift in solid and liquid benzene

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Abstract
The origin of the phase transition shifts (PTS) in photoelectron and x‐ray photon energies in solid and liquid benzene is investigated from a sudden, time‐independent standpoint. Supermolecular dimer and perturbational induction energy calculations are undertaken. The role of localization of ionization, of reaction field due to intramolecular relaxation, and of partitioning the extramolecular polarizabilities into local bond and atom components are explored. The structure dependence of the phase transition shift is investigated and it is found that the structure of liquid benzene is sufficiently different from that of the solid to predict a significant shift in the photoelectron spectrum.