Thermochemical and Theoretical Investigations of the Sodium‐Oxygen System. II. Properties of NaO and Its Ions from Hartree‐Fock Molecular Orbital Studies

1972 ◽  
Vol 56 (9) ◽  
pp. 4516-4525 ◽  
Author(s):  
P. A. G. O'Hare ◽  
Arnold C. Wahl
Keyword(s):  
Molecular Orbital ◽  
Hartree Fock ◽  
Oxygen System ◽  
Theoretical Investigations

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

scholarly journals Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83668-83672 ◽  
Author(s):  
Yasunori Matsui ◽  
Kosuke Usui ◽  
Hiroshi Ikeda ◽  
Stephan Irle
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Theoretical Investigations

Theoretical studies on triplet–triplet (T1 → T0) fluorescence of the arylated trimethylenemethane (TMM) biradicals, 32˙˙, were carried out using post-Hartree–Fock ab initio and various first principles density functional theory methods.

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

AB INITIO AND DFT THEORETICAL INVESTIGATIONS ON NOVEL PORPHYRIN–FULLERENE SUPRAMOLECULAR DYADS FOR PHOTOVOLTAIC DEVICES

2008 ◽  
Vol 07 (05) ◽  
pp. 1055-1069 ◽  
Author(s):  
TAPAS MANNA ◽  
SUMANTA BHATTACHARYA
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Conformational Stability ◽  
Density Functional Theory Calculations ◽  
Orbital State ◽  
Highest Occupied Molecular Orbital ◽  
Theoretical Investigations ◽  
Lowest Unoccupied Molecular Orbital ◽  
Porphyrin Moiety

The conformational stability and electronic structures of novel H 2-(1) and Zn-tetraphenylporphyrin–[60]fullerene (2) dyads, in which the [60]fullerene is directly linked to the tetrapyrrolic rings by ethynylenephenylene subunits, have been studied by ab initio and density functional theory calculations. From the investigation on frontier molecular orbitals, it was found that the lowest unoccupied molecular orbital state of these supramolecules is localized on the fullerene and that the highest occupied molecular orbital state is localized on the porphyrin moiety. Molecular electrostatic potential maps clearly demonstrate the electron transfer phenomena from the porphyrin moiety to the fullerene in dyads 1 and 2.

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