Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

Paul E. Cade; K. D. Sales; Arnold C. Wahl

doi:10.1063/1.1726972

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

The Journal of Chemical Physics ◽

10.1063/1.1726972 ◽

1966 ◽

Vol 44 (5) ◽

pp. 1973-2003 ◽

Cited By ~ 415

Author(s):

Paul E. Cade ◽

K. D. Sales ◽

Arnold C. Wahl

Keyword(s):

Electronic Structure ◽

Diatomic Molecules ◽

Molecular Ions ◽

Hartree Fock

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Electronic Structure of Diatomic Molecules. VII.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the Second‐Row Hydrides, AH

The Journal of Chemical Physics ◽

10.1063/1.1711939 ◽

1967 ◽

Vol 47 (2) ◽

pp. 649-672 ◽

Cited By ~ 147

Author(s):

Paul E. Cade ◽

Winifred M. Huo

Keyword(s):

Electronic Structure ◽

Diatomic Molecules ◽

Ground States ◽

Hartree Fock

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Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First‐Row Hydrides, AH

The Journal of Chemical Physics ◽

10.1063/1.1711938 ◽

1967 ◽

Vol 47 (2) ◽

pp. 614-648 ◽

Cited By ~ 563

Author(s):

Paul E. Cade ◽

Winifred M. Huo

Keyword(s):

Electronic Structure ◽

Diatomic Molecules ◽

Ground States ◽

Hartree Fock

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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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A numerical Hartree-Fock program for diatomic molecules

Computer Physics Communications ◽

10.1016/0010-4655(96)00098-7 ◽

1996 ◽

Vol 98 (3) ◽

pp. 346-358 ◽

Cited By ~ 115

Author(s):

Jacek Kobus ◽

Leif Laaksonen ◽

Dage Sundholm

Keyword(s):

Diatomic Molecules ◽

Hartree Fock

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Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/34/24/314 ◽

2001 ◽

Vol 34 (24) ◽

pp. 5127-5143 ◽

Cited By ~ 23

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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Accuracy of Computed Spectroscopic Constants from Hartree—Fock Wavefunctions for Diatomic Molecules

The Journal of Chemical Physics ◽

10.1063/1.1724878 ◽

1964 ◽

Vol 40 (1) ◽

pp. 243-244 ◽

Cited By ~ 19

Author(s):

A. D. McLean

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Hartree Fock

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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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