TheAb-Initio hybrid crystal orbital/molecular cluster approach to study the electronic structure of molecular crystals and reactions in the solid environment

1991 ◽  
Vol 40 (S25) ◽  
pp. 619-628
Author(s):  
S. Roszak ◽  
Joyce J. Kaufman
Keyword(s):  
Electronic Structure ◽  
Molecular Crystals ◽  
Molecular Cluster ◽  
Cluster Approach ◽  
Crystal Orbital ◽  
Structure Of Molecular Crystals

A molecular cluster approach to the electronic structure of anomalous muonium in diamond

1990 ◽  
Vol 148 (2-3) ◽  
pp. 183-192 ◽  
Author(s):  
M. Casarin ◽  
G. Granozzi ◽  
E. Tondello ◽  
A. Vittadini
Keyword(s):  
Electronic Structure ◽  
Molecular Cluster ◽  
Cluster Approach ◽  
Anomalous Muonium

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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