scholarly journals Pseudopotential Calculations for Li2, Na2 and NaLi

1988 ◽  
Vol 41 (4) ◽  
pp. 563 ◽  
Author(s):  
N Andriopoulos ◽  
EI von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic State ◽  
Valence Electron ◽  
Large Range ◽  
Model Potential ◽  
Potential Energy Curves ◽  
Basis Sets ◽  
Valence Orbital ◽  
Pseudopotential Calculations

A valence-electron only model potential (V ALMOP) pseudopotential method has been developed utilising the GAUSSIAN 76 integral packages. VALMOP and the reference ab initio potential energy curves have been calculated for the ground electronic state of Li2, Na2 and NaLi using a number of different basis sets. Comparisons indicate that V ALMOP accurately reproduces internuclear bondlengths, valence orbital eigenvalues and, moreover, the shape of the all-electron potential energy curves over a large range of bondlength R.

Ab initio complex potential energy curves of the He*(1s2p 1P)–Li dimer

2020 ◽  
Vol 152 (18) ◽  
pp. 184303 ◽  
Author(s):  
Arie Landau ◽  
Anael Ben-Asher ◽  
Kirill Gokhberg ◽  
Lorenz S. Cederbaum ◽  
Nimrod Moiseyev
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Curves

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

1978 ◽  
Vol 31 (12) ◽  
pp. 2571 ◽  
Author(s):  
E Nagy-Felsobuki ◽  
JB Peel
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Model Potential ◽  
Basis Sets ◽  
Bond Lengths ◽  
The Core ◽  
Orbital Energies ◽  
Scf Calculations

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

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.

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