The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

2018 ◽  
Vol 148 (8) ◽  
pp. 084113 ◽  
Author(s):  
Edwin Posada ◽  
Félix Moncada ◽  
Andrés Reyes
Keyword(s):  
Molecular Orbital ◽  
Hartree Fock ◽  
Grid Based

Interpretation of excited state Hartree–Fock analytic derivative anomalies for NO2 and HCO2 using the molecular orbital Hessian

1991 ◽  
Vol 95 (10) ◽  
pp. 7466-7478 ◽  
Author(s):  
Neil A. Burton ◽  
Yukio Yamaguchi ◽  
Ian L. Alberts ◽  
Henry F. Schaefer
Keyword(s):  
Excited State ◽  
Molecular Orbital ◽  
Hartree Fock

The electronic structure of the tetrasulphur tetranitride dication, S4N42+: an abinitio molecular orbital study

1982 ◽  
Vol 60 (17) ◽  
pp. 2281-2285 ◽  
Author(s):  
Milan Trsic ◽  
William G. Laidlaw ◽  
Richard T. Oakley
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Bond Order ◽  
Electron System ◽  
Molecular Orbital Calculations ◽  
Hartree Fock ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Uv Visible

Abinitio Hartree–Fock–Slater molecular orbital calculations on the planar tetrasulphur tetranitride dication S4N42+ reveal that it can be described as a fully delocalised 10 π-electron system. Overlap populations for the NS bonds suggest a bond order substantially stronger than in neutral S4N4. The strong uv/visible absorptions observed for S4N42+ at 346 and 262 nm are assigned to nπS → π* and nπN → π* excitations. The Hartree–Fock–Slater π-molecular orbital manifold is discussed in relation to simple HMO concepts.

Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations

2000 ◽  
Vol 55 (9-10) ◽  
pp. 769-771 ◽  
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Molecular Orbital ◽  
Density Functional ◽  
Second Order ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Functional Theory ◽  
Hartree Fock ◽  
Protonation Effect

Abstract Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2 , (CH3)2 NH, (CH 3)3 N, CH 3CH2NH2 , (CH3)2 CHNH2 , (CH3)3 CNH2), their protonated cations (CH3NH3 + , (CH3)2NH2 + , (CH3)3NH + , CH3CH2NH3 + , (CH3)2CHNH3 + , (CH3)3CNH3+), and (CH3)4 N + using the Hartree-Fock, second-order M0ller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 -0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2 , and (CH3)3CNH2 by ca. 0.01 Å.

scholarly journals NONEMPIRICAL MOLECULAR ORBITAL THEORY FROM MOLECULAR HARTREE-FOCK THEORY

1965 ◽  
Vol 53 (5) ◽  
pp. 1089-1091 ◽  
Author(s):  
M. D. Newton ◽  
F. P. Boer ◽  
W. E. Palke ◽  
W. N. Lipscomb
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Hartree Fock
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