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Theoretical photoelectron cross sections for chain polymers
Author(s) -
Mintmire J. W.,
White C. T.
Publication year - 2009
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/qua.560240864
Subject(s) - polyacetylene , gaussian , x ray photoelectron spectroscopy , atomic orbital , chain (unit) , yield (engineering) , polymer , molecular orbital , spectral line , computational chemistry , molecular physics , atomic physics , chemistry , materials science , physics , molecule , thermodynamics , quantum mechanics , nuclear magnetic resonance , organic chemistry , electron
Abstract A procedure, which does not use empirical parameters, is outlined for calculating photoelectron cross sections for chain polymers from linear combinations of Gaussian‐type orbitals band structure calculations. When applied to all‐ trans ‐polyacetylene, calculations indicate that this method can yield theoretical photoelectron spectra in excellent agreement with experimental data.