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

1967 ◽  
Vol 47 (2) ◽  
pp. 649-672 ◽  
Author(s):  
Paul E. Cade ◽  
Winifred M. Huo
Keyword(s):  
Electronic Structure ◽  
Diatomic Molecules ◽  
Ground States ◽  
Hartree Fock

Electronic Structure of the Transition Elements

1973 ◽  
Vol 51 (6) ◽  
pp. 644-647
Author(s):  
K. M. S. Saxena ◽  
S. Fraga
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Ground State ◽  
Ground States ◽  
Negative Ions ◽  
State Function ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions ◽  
Single Set

Numerical Hartree–Fock functions have been determined for the ground states and first excited states of the configurations 3dN4s0 and 3dN4s2 for the negative ions, neutral atoms, and first four positive ions of all the transition elements. The validity of the approximation, embodied in the use of a single set of parameters determined from the ground state function of a configuration for the prediction of the spectroscopic levels arising from it, has been examined in detail in the case of Fe I, 3d64s2, where independent calculations have been carried out for all the excited states.

A numerical Hartree-Fock program for diatomic molecules

1996 ◽  
Vol 98 (3) ◽  
pp. 346-358 ◽  
Author(s):  
Jacek Kobus ◽  
Leif Laaksonen ◽  
Dage Sundholm
Keyword(s):  
Diatomic Molecules ◽  
Hartree Fock

Ab Initio Study of Electronic Structure of RDX Molecular Crystal

1992 ◽  
Vol 296 ◽  
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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