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Volumn 56, Issue 1 SUPPL. B, 1997, Pages 538-548

Molecular structure and electronic properties of the quasi-one-dimensional discotic liquid crystal conductors hexakis (n-alkoxy) triphenylene

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; MOLECULAR STRUCTURE; MOLECULES; QUANTUM THEORY; TRANSPORT PROPERTIES;

EID: 0031192868     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: 10.1103/physreve.56.538     Document Type: Article
Times cited : (23)

References (58)
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    • The differences between the optimized geometries predicted by the MNDO and AMI Hamiltonians are minor. The relative orientation of the three hydrogens in the CH3 endings with respect to the plane defined by the aromatic rings tends to be different in the AMI and MNDO calculations. This is the main difference in the optimized geometries obtained by the two methods and is of no consequence in the overall electronic structure. All the other angles and all bond distances are within a few percent when compared in the two calculations.
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    • The optical properties of any substance in the transparency region and, in particular, the anisotropies of the dielectric tensor and the dispersion depend mainly on the first optically allowed transitions. See Optics and Nonlinear Optics of Liquid Crystals (Ref. [33]), p. 75 and M. Cardona in Atomic Structure and Properties of Solids, edited by E. Burstein (Academic, New York, 1972), p. 513.
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    • The optical properties of any substance in the transparency region and, in particular, the anisotropies of the dielectric tensor and the dispersion depend mainly on the first optically allowed transitions. See Optics and Nonlinear Optics of Liquid Crystals (Ref. [33]), p. 75 and M. Cardona in Atomic Structure and Properties of Solids, edited by E. Burstein (Academic, New York, 1972), p. 513.
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    • As is well known in molecular physics the excited states must include the configuration interaction which is produced by the change in the self-consistent Hartree-Fock field obtained by removing an electron from the highest occupied to the lowest unoccupied molecular orbitals. The Hamiltonian is rediagonalized in a truncated basis of states usually chosen to include mono- and di-excitations. The resulting eigenvalues are the energies of the excited states and can give the exact position of the absorption edge. See Modern Molecular Photochemistry (Ref. [35]) for further details.
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