
pmid: 10005509
The C 1s x-ray photoelectron spectroscopy binding energies of a series of organic (CO, CH 4 , C 2 H 2 , HCHO, CH 3 CCH, C 6 H 6 ) and inorganic [Ni(CO) 4 , Mo(CO) 6 ] molecules have been calculated by using the linear-combination of Gaussian-type orbitals local- and nonlocal-spin-density (LCGTO-LSD and LCGTO-NLSD) methods. The calculated C 1s chemical shifts are in very good agreement with experiment. The differences between experimental and theoretical shifts are found to be less than 0.5 eV. It is shown that the addition of nonlocal corrections improves the agreement with the experimental data
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 20 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
