Differentiation of alkane isomers through binding energy spectra and total momentum cross sections

摘要: The C1s binding energy spectra and total orbital momentum cross sections of small saturated alkanes (up to six carbons) their isomers are investigated used differentiate structural differences. present study discovers that the impact isomerization on carbon core shell is more significant than elongation linear chain. energies capable serving as excellent indicators for isomers, whereas information valence space such distributions sensitive length alkane chains. It further reveals terminal carbons exhibit smallest IPs but with a similar chemical environment all in vicinity 289.50 eV (±0.45 eV). largest shift 0.88 (neopentane) which nearly three times larger 0.30 eV. inner bonding clearly show dependence number decreasing HOMO–LOMO gap 9.91 methane 7.63 hexane. also proportional electrons differences low region correspond long range coordinate space.