Photoelectron spectra and molecular properties. Scil2-ionization potentials and AB initio SCF calculations

1974 ◽  
Vol 26 (1) ◽  
pp. 20-24 ◽  
Author(s):  
B. Solouki ◽  
P. Rosmus ◽  
H. Bock
Keyword(s):  
Ab Initio ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Scf Calculations

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

The Photoelectron Spectra the Chloro Toluenes

1987 ◽  
Vol 40 (4) ◽  
pp. 751 ◽  
Author(s):  
JB Peel ◽  
EI Vonnagyfelsobuki
Keyword(s):  
Ab Initio ◽  
Cross Section ◽  
Valence Electron ◽  
Model Potential ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Molecule Model ◽  
Linear Correlations ◽  
Spectral Assignment

The HeI and HeII photoelectron spectra of the chloro toluenes have been measured. The spectra are assigned using HeI/HeII cross-section ratios and a composite-molecule model within an ab initio valence-electron-only model potential (VEOMP) framework. The order of the first two ionization potentials for the chloro toluenes is assigned as πS < πA which is contrary to the VEOMP assignment for benzal chloride and benzotrichloride , but is consistent with linear correlations using group electronegativities and σI scales. Furthermore, linear correlations using the first two ionization potentials of fluoro and chloro toluenes with group electronegativities are shown to be a useful aid in spectral assignment and, moreover, suggest that for benzyl fluoride and benzal chloride the most appropriate σI values are 0.20 and 0.31 respectively.

Ab Initio Calculation of Molecular Properties of Cyanopolyynes, H—(C≡C)n—CN

1982 ◽  
Vol 37 (11) ◽  
pp. 1272-1275
Author(s):  
Tae-Kyu Ha ◽  
Minh Tho Nguyen
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Chain Length ◽  
Ab Initio Calculation ◽  
Molecular Properties ◽  
Rotational Constants ◽  
Experimental Values ◽  
Scf Calculations

Results of ab initio SCF calculations on cyanopolyynes, H-(C ≡ C)n-CN with n up to 7 are reported. Calculated rotational constants and one-electron properties are compared with the available experimental values. The effects of the C ≡ C chain length on the physical properties are discussed.

The Electronic Structure of Tetraphosphorus-and Tetraarsenic- Trisulphides; Interpretation of their Photoelectron Spectra

1983 ◽  
Vol 38 (1) ◽  
pp. 78-85 ◽  
Author(s):  
Michael H. Palmer ◽  
Robert H. Findlay
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Photoelectron Spectrum ◽  
Ground States ◽  
Photoelectron Spectra ◽  
Interaction Studies ◽  
Koopmans Theorem ◽  
Scf Calculations

Abstract Ab initio SCF calculations of the X1A1 ground states of P4S3 and As4S3 are reported, together with configuration interaction studies of the 2 A1, 2 A1, 2 A2 and 2 E states of P4S3. A re-interpretation of the UV-photoelectron spectrum of the P4S3 molecule, and As4S3 by analogy, is presented and it is noted that Koopmans′ theorem yields a very similar order and spacing between groups to the doublet states computed by configuration interaction.

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