Premium
The influence of chemical substitution on inner shells
Author(s) -
Ha TaeKyu,
Allen Leland C.
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.560010624
Subject(s) - polyatomic ion , valence electron , valence (chemistry) , molecule , atomic physics , ion , shell (structure) , chemistry , electron , eigenvalues and eigenvectors , sequence (biology) , wave function , chemical physics , computational chemistry , physics , molecular physics , materials science , quantum mechanics , organic chemistry , biochemistry , composite material
Recent advances in the technical realization of high quality, many‐electron wave functions for polyatomic molecules have provided the opportunity for examining molecular properties in a chemical sequence . In this article trends in the carbon inner shell one‐electron eigenvalues, ϵ 1s , and in the one‐electron partitioned energies, e 1s , are investigated for the species C, CH 4 , CH 3 F, CH 2 F 2 , and CHF 3 . The observed changes are smooth and may be rationalized in terms of a simple physical model. Inner‐shell energy shifts in the sequence have comparable magnitude to those in the valence shells and offer the possibility of direct experimental measurement.