Interpretation of photoelectron spectra of hydrocarbons using semi-empirical SCF MO calculations

1972 ◽  
Vol 54 (0) ◽  
pp. 127-138 ◽  
Author(s):  
Einar Lindholm ◽  
Conny Fridh ◽  
Leif Åsbrink
Keyword(s):  
Photoelectron Spectra ◽  
Mo Calculations ◽  
Semi Empirical

The He(I) photoelectron spectra of the propenoyl halides

1987 ◽  
Vol 65 (4) ◽  
pp. 683-686 ◽  
Author(s):  
Dieter Klapstein ◽  
Robert T. O'Brien
Keyword(s):  
Related Species ◽  
Molecular Orbitals ◽  
Photoelectron Spectra ◽  
Mo Calculations ◽  
Sum Rule ◽  
Orbital Energies ◽  
Out Of Plane ◽  
Semi Empirical

The He(I) photoelectron spectra of propenal and the propenoyl halides, CH2=CHCOX, X = H, F, Cl, Br, were measured and interpreted with the aid of semi-empirical MO calculations, comparison with results for structurally related species, and a sum-rule for the out-of-plane orbital energies. Information concerning the identities and relative energies of the higher occupied molecular orbitals of the neutral molecules could be deduced from the spectra.

The He(I) photoelectron spectra of 2-butynal and related oxyalkynes

1988 ◽  
Vol 66 (1) ◽  
pp. 143-148 ◽  
Author(s):  
Dieter Klapstein ◽  
Robert T. O'Brien
Keyword(s):  
Related Species ◽  
Ionization Energy ◽  
Photoelectron Spectra ◽  
Localized Orbitals ◽  
Mo Calculations ◽  
Energy Bands ◽  
Resonance Effects ◽  
Energy Variation ◽  
Semi Empirical ◽  
Related Compounds

The He(I), λ = 58.4 nm, photoelectron spectra of 2-butynal and the related compounds 2-butynol, 2-butynoic acid, 2-butynoyl fluoride, and 2-butynoyl chloride were obtained. The lower ionization energy bands may be assigned to photoionization from specific orbitals by comparison within the series, with related species and with the use of semi-empirical MO calculations. The energy variation of the more localized orbitals with substituent variation may be rationalized in terms of the inductive and resonance effects of the substituents.

Semi Empirical Study of a System Containing a Six-membered Ring

2004 ◽  
Vol 59 (11) ◽  
pp. 853-856
Author(s):  
H. Kara ◽  
Y. Yahsi ◽  
Y. Elerman ◽  
A. Elmali
Keyword(s):  
Chemical Potential ◽  
Chair Conformation ◽  
Membered Ring ◽  
Chemical Hardness ◽  
Mo Calculations ◽  
Lumo Energy ◽  
Conformational Interconversion ◽  
Homo And Lumo ◽  
Semi Empirical ◽  
Homo And Lumo Energy

Semi-empirical AM1 SCF-MO calculations have been used to find the structure optimization and conformational interconversion pathways of a system containing a six-membered ring. The system has the two symmetrical energy-minimum conformations, chair and twist. The chair conformation has the most stable geometry. Some quantum parameters such as HOMO and LUMO energy, the chemical hardness and chemical potential are discussed

Electronic Structure of Adsorbed Trimethylaluminum on Clean Si(100) Surfaces

1988 ◽  
Vol 131 ◽  
Author(s):  
T. Motooka ◽  
P. Fons ◽  
J. E. Greene
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Electron Acceptor ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Dangling Bond ◽  
Mo Calculations

ABSTRACTThe electronic structure of dimerized trimethylaluminum (TMA), Al2(CH3)6. adsorbed on Si(100) surfaces has been investigated using molecular orbital (MO) calculations based on a cluster description of TMA/Si(100). The calculated results suggest that the interactions between TMA and the Si(100) surface are described by overlap of the TMA electron-deficient bond and Si surface dangling-bond orbitals. The electron-deficient bond orbital is the highest occupied MO of TMA and acts as an electron acceptor for charge transfer from a surface Si atom to TMA consistent with observed core-level and valence photoelectron spectra.

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