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Theoretical study of the X‐ray photoionization spectra of polycycloalkanes
Author(s) -
Deleuze M.,
Delhalle J.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1505::aid-qua32>3.0.co;2-#
Subject(s) - photoionization , spectral line , atomic physics , x ray , physics , ionization , nuclear physics , ion , quantum mechanics
The dependence of X‐ray photoionization spectra on structural characteristics is assessed by one‐particle Green's function calculations on the nearly isomeric adamantane, 1,4‐dimethyl bicyclo [2,2,2] octane and 1,1,4,4‐tetramethyl cyclohexane compounds. These calculations are carried out using the quasi‐particle approximation and the diagonal 2ph‐TDA renormalization scheme for the self‐energy. The simulated spectra fingerprint remarkably the atomic connectivity from their inner valence part, through the interplay of energy degeneracies and the influence of torsional strains on electron binding energies. The boundary region between the inner and outer valence bands provides also specific signatures for molecular characteristics pertaining to conformational questions, namely the enforced conversion from the chair to the boat form of the cyclohexane units generating these compounds. © 1996 John Wiley & Sons, Inc.