Variable electronegativitySCF-MO calculations on the electronic structure and spectra of some substituted benzenes I. Monosubstitutions

1972 ◽  
Vol 6 (1) ◽  
pp. 47-55 ◽  
Author(s):  
P. C. Mishra ◽  
D. K. Rai
Keyword(s):  
Electronic Structure ◽  
Mo Calculations ◽  
Substituted Benzenes

Cluster MO Calculations of Electronic Structure and X-Ray Emission Spectra of Carbide Alloys TixV1−xC

1980 ◽  
Vol 98 (1) ◽  
pp. 79-86 ◽  
Author(s):  
A. L. Ivanovskii ◽  
V. A. Gubanov ◽  
V. P. Zhukov ◽  
G. P. Shveikin
Keyword(s):  
Electronic Structure ◽  
Emission Spectra ◽  
Mo Calculations ◽  
X Ray

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.

scholarly journals Extended Fenske-Hall LCAO MO Calculations for Mixed Methylene Dihalides

1988 ◽  
Vol 43 (10) ◽  
pp. 851-854
Author(s):  
Igor Novak
Keyword(s):  
Electronic Structure ◽  
Binding Energies ◽  
Mo Calculations ◽  
Structure Changes ◽  
Lcao Mo

Abstract The electronic structure of mixed methylene dihalides CH2XY (X, Y = F, Cl, Br. I) has been studied using extended Fenske-Hall LCAO MO method. The comparison with available photoelec­tron spectra confirmes previous assignments of all bands with binding energies <100 eV. The electronic structure changes occurring upon varying the halogen substituents are discussed.

MO study of molecular and electronic structure of 2H and 4H-pyrans

1981 ◽  
Vol 46 (3) ◽  
pp. 759-771 ◽  
Author(s):  
Josef Kuthan ◽  
Stanislav Böhm
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Mo Calculations ◽  
Relative Stabilities ◽  
Split Valence ◽  
Molecular And Electronic Structure

CNDO/2, STO-3G and 4-31G MO calculations have been carried for the molecules I-IV. Their molecular and electronic structure is discussed with respect to relative stabilities of the respective compounds and valence isomerism I III. Significance of application of the split-valence base in the ab initio MO calculations carried out is demonstrated.

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