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A non-emperical LCAO MO SCF investigation of the ground and core ionized states of tetrahedrane and cyclobutadiene

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
62
Issue
3
Identifiers
DOI: 10.1016/0301-0104(81)85130-0

Abstract

Abstract Non-empirical LCAO MO SCF calculations have been carried out on the ground and localised core hole states of tetrahedrane and cyclobutadiene to investigate the suitability of ESCA as a technique for distinguishing between structurally related, isomeric hydrocarbons. Differences in energy are found to be considerably magnified in the core hole state manifold and shifts in core binding energies and shake-up structures are shown to be distinctive.

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