scholarly journals 2pcore-level binding energies of size-selected free silicon clusters: Chemical shifts and cluster structure

2012 ◽  
Vol 85 (19) ◽  
Author(s):  
M. Vogel ◽  
C. Kasigkeit ◽  
K. Hirsch ◽  
A. Langenberg ◽  
J. Rittmann ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Cluster Structure ◽  
Binding Energies ◽  
Silicon Clusters ◽  
Free Silicon

scholarly journals Chemical shifts in boron 1s binding energies of some gaseous compounds

1972 ◽  
Vol 94 (5) ◽  
pp. 1540-1542 ◽  
Author(s):  
Patricia Finn ◽  
William L. Jolly
Keyword(s):  
Chemical Shifts ◽  
Binding Energies

Chemical shifts of auger electron lines and electron binding energies in free molecules. Sulfur compounds

1976 ◽  
Vol 40 (3) ◽  
pp. 353-356 ◽  
Author(s):  
L. Asplund ◽  
P. Kelfve ◽  
H. Siegbahn ◽  
O. Goscinski ◽  
H. Fellner-Feldegg ◽  
...  
Keyword(s):  
Auger Electron ◽  
Chemical Shifts ◽  
Sulfur Compounds ◽  
Binding Energies ◽  
Free Molecules ◽  
Electron Binding Energies ◽  
Electron Binding

Binding affinities and spectra of complexes formed by dehydrotetrapyrido[20]annulene and small molecules

2007 ◽  
Vol 61 (4) ◽  
Author(s):  
Z. Wang ◽  
S. Wu
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shifts ◽  
Binding Energies ◽  
Binding Affinities ◽  
Dft Methods ◽  
Guest Molecules ◽  
Aromatic Molecules ◽  
Ir Frequencies ◽  
Π Stacking Interaction ◽  
Static Effect

AbstractTheoretical study on the binding affinities of dehydrotetrapyrido[20] annulene to the alkene and aromatic molecules was performed using the AM1 and DFT methods. It indicated that the host possesses the ability to bind the above molecules since the binding energies of the complexes were negative. The complexes were stabilized via the hydrogen bonding, static effect, and π — π stacking interaction between the host and guest molecules. Based on the B3LYP/3-21G optimized geometries, the electronic, IR, and NMR spectra were calculated using the INDO/CIS, AM1, and B3LYP/3-21G methods, respectively. Due to the hydrogen bonding, the first absorption maxima in the electronic spectra of studied complexes were blue-shifted, whereas the main IR frequencies for some of the complexes were red-shifted. At the same time, the chemical shifts of carbon atoms forming the bonds in the complexes were lower, compared to those of the host.

Binding Energies and Chemical Shifts in ESCA

1974 ◽  
Vol 9 (3) ◽  
pp. 133-147 ◽  
Author(s):  
U Gelius
Keyword(s):  
Chemical Shifts ◽  
Binding Energies

Binding energies and electron affinities of small silicon clusters (n=2–5)

1992 ◽  
Vol 96 (9) ◽  
pp. 6868-6872 ◽  
Author(s):  
Larry A. Curtiss ◽  
Peter W. Deutsch ◽  
Krishnan Raghavachari
Keyword(s):  
Binding Energies ◽  
Electron Affinities ◽  
Silicon Clusters

X-ray photoelectron spectroscopic (XPS) studies of iodine oxocompounds

1988 ◽  
Vol 53 (3) ◽  
pp. 425-432 ◽  
Author(s):  
Zdeněk Bastl ◽  
Heidrun Gehlmann
Keyword(s):  
Cross Sections ◽  
Chemical Shifts ◽  
Theoretical Data ◽  
Binding Energies ◽  
Oxidation States ◽  
Core Electron ◽  
X Ray ◽  
The Core ◽  
Quantitative Surface Analysis ◽  
Electron Binding Energies

The core electron binding energies of eighteen compounds containing iodine in different oxidation states ranging from (-I) to (VII) have been measured. The observed chemical shifts differ from the literature data. The anticipated existence of hexavalent iodine in certain compounds has not been demonstrated. The relative subshell photoemission intensities of iodine have been determined. Empirically derived atomic sensitivity factors and theoretical photoionization cross-sections have been used to calculate the surface stoichiometry. The concentration ratios obtained via the two methods are compared. In agreement with generally accepted view the results of this comparison imply that, for quantitative surface analysis, empirical values should be used rather than theoretical data.

An ESCA Investigation of some Halogeno(methyl)-Silane and -Germane Series

1975 ◽  
Vol 53 (23) ◽  
pp. 3602-3612 ◽  
Author(s):  
John E. Drake ◽  
Chris Riddle ◽  
L. Coatsworth
Keyword(s):  
Binding Energy ◽  
Chemical Shifts ◽  
Binding Energies ◽  
Core Level ◽  
Atomic Charges ◽  
Electronegativity Equalization

Core-level binding energies of all atoms are reported for two series of compounds; MenMCl4−n and Me3MX (n = 0 → 4, M = Si or Ge, X = F, Cl, Br, I and (for M = Ge) CN, N3, and NCS ). Binding energy shifts are discussed using a 'whole-molecule' approach and are correlated with estimated atomic charges derived from an electronegativity-equalization procedure. Carbon 1s binding energies are also correlated to 13C n.m.r. chemical shifts.

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