Theory of nonlinear optical properties of phenyl-substituted polyacetylenes

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 16, 2004, Pages

  Shukla, Alok ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

OLIGOMER; PHENYL GROUP; POLY(DIPHENYL)POLYACETYLENE; POLYACETYLENE DERIVATIVE; POLYENE; POLYMER; STILBENE; UNCLASSIFIED DRUG;

ANISOTROPY; ARTICLE; CALCULATION; DEVICE; ELECTRONICS; ENERGY; MODEL; OPTICS;

EID: 37649031117     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.165218     Document Type: Article

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27. The many-particle wave functions of half-filled conjugated polymers such as PDPA exhibit particle-hole (charge-conjugation) symmetry when treated using the models such as the Hubbard model and the P-P-P model. Therefore, for every configuration which contributes to its wave function, its charge-conjugated (c.c.) counterpart will contribute in equal measure. For example, if configuration |H → L + 1〉 occurs in the wave function with coefficient 0.69, configuration |H - 1 → L〉 will also occur in the wave function with coefficient of the same magnitude (although, the sign could be reversed). Thus, we will use shorthand notation |H → L + 1〉 + c.c. (0.69) to denote the contribution of these configurations to the wave function. Above, H/L refer to HOMO/LUMO orbitals.