Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree‐Fock Model

Enrico Clementi; Herbert Popkie

doi:10.1063/1.1678158

Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree‐Fock Model

The Journal of Chemical Physics ◽

10.1063/1.1678158 ◽

1972 ◽

Vol 57 (11) ◽

pp. 4870-4883 ◽

Cited By ~ 77

Author(s):

Enrico Clementi ◽

Herbert Popkie

Keyword(s):

Electronic Structure ◽

Hartree Fock ◽

Structure Of Molecules

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Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree‐Fock density and its application to the hydrides of the second row atoms

The Journal of Chemical Physics ◽

10.1063/1.1681192 ◽

1974 ◽

Vol 60 (4) ◽

pp. 1275-1287 ◽

Cited By ~ 378

Author(s):

George C. Lie ◽

Enrico Clementi

Keyword(s):

Electronic Structure ◽

Correlation Energy ◽

Hartree Fock ◽

Structure Of Molecules

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Study of the electronic structure of molecules by the self-consistent discrete variation X? method in a basis of numerical hartree-fock functions IV. Calcuation of the ionization potentials and energies of the optical transitions for the permanganate ion

Journal of Structural Chemistry ◽

10.1007/bf00746760 ◽

1980 ◽

Vol 20 (5) ◽

pp. 663-665 ◽

Cited By ~ 2

Author(s):

G. L. Gutsev ◽

A. A. Levin

Keyword(s):

Electronic Structure ◽

The Self ◽

Ionization Potentials ◽

Optical Transitions ◽

Discrete Variation ◽

Hartree Fock ◽

Structure Of Molecules ◽

Self Consistent ◽

Permanganate Ion

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Study of the electronic structure of molecules by the self-consistent discrete variation X? method in a basis of numerical hartree-fock functions. III. Calculation of the ionization potentials of small molecules

Journal of Structural Chemistry ◽

10.1007/bf00746759 ◽

1980 ◽

Vol 20 (5) ◽

pp. 655-662

Author(s):

G. L. Gutsev ◽

A. A. Levin

Keyword(s):

Electronic Structure ◽

Small Molecules ◽

The Self ◽

Ionization Potentials ◽

Discrete Variation ◽

Hartree Fock ◽

Structure Of Molecules ◽

Self Consistent

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A study of the electronic structure of molecules by the self-consistent discrete variation X?-method in a basis of numerical hartree-fock functions

Journal of Structural Chemistry ◽

10.1007/bf00753755 ◽

1979 ◽

Vol 19 (6) ◽

pp. 843-851

Author(s):

G. L. Gutsev ◽

A. A. Levin

Keyword(s):

Electronic Structure ◽

The Self ◽

Discrete Variation ◽

Hartree Fock ◽

Structure Of Molecules ◽

Self Consistent

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A study of the electronic structure of molecules by a self-consistent discrete variation X?-method in a basis of numerical hartree-fock functions

Journal of Structural Chemistry ◽

10.1007/bf00753754 ◽

1979 ◽

Vol 19 (6) ◽

pp. 838-842 ◽

Cited By ~ 1

Author(s):

G. L. Gutsev ◽

A. A. Levin

Keyword(s):

Electronic Structure ◽

Discrete Variation ◽

Hartree Fock ◽

Structure Of Molecules ◽

Self Consistent

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Electronic structure of molecules. XVI. Analysis of the formation of the methane molecule in the Hartree-Fock model

Journal of the American Chemical Society ◽

10.1021/ja00767a001 ◽

1972 ◽

Vol 94 (12) ◽

pp. 4057-4068 ◽

Cited By ~ 52

Author(s):

Enrico Clementi ◽

Herbert Popkie

Keyword(s):

Electronic Structure ◽

Methane Molecule ◽

Hartree Fock ◽

Structure Of Molecules

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Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree‐Fock type density and its application to the homonuclear diatomic molecules of the second row atoms

The Journal of Chemical Physics ◽

10.1063/1.1681193 ◽

1974 ◽

Vol 60 (4) ◽

pp. 1288-1296 ◽

Cited By ~ 170

Author(s):

George C. Lie ◽

Enrico Clementi

Keyword(s):

Electronic Structure ◽

Correlation Energy ◽

Diatomic Molecules ◽

Hartree Fock ◽

Structure Of Molecules ◽

Homonuclear Diatomic Molecules

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Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00255 ◽

2021 ◽

Author(s):

Tomáš Rauch ◽

Miguel A. L. Marques ◽

Silvana Botti

Keyword(s):

Electronic Structure ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Structure Of Molecules ◽

Correlation Potential

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Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule

The Journal of Chemical Physics ◽

10.1063/1.1674872 ◽

1971 ◽

Vol 54 (2) ◽

pp. 521-529 ◽

Cited By ~ 28

Author(s):

E. Clementi ◽

W. von Niessen

Keyword(s):

Electronic Structure ◽

Bond Energy ◽

Energy Analysis ◽

Structure Of Molecules ◽

Ethane Molecule

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Ab Initio Study of Electronic Structure of RDX Molecular Crystal

MRS Proceedings ◽

10.1557/proc-296-149 ◽

1992 ◽

Vol 296 ◽

Cited By ~ 1

Author(s):

Guang Gao ◽

Ravindra Pandey ◽

A. Barry Kunz

Keyword(s):

Electronic Structure ◽

Hot Spots ◽

Molecular Crystal ◽

Perfect Crystal ◽

Local Region ◽

Molecular Cluster ◽

Ab Initio Study ◽

Hartree Fock ◽

Cyclotrimethylene Trinitramine ◽

Defective Crystal

AbstractAn embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

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