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Effect of conjugated length on the calculated nonlinear second‐order optical susceptibilities of some organic molecules
Author(s) -
Gao X. L.,
Feng J. K.,
Sun C. C.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420612
Subject(s) - conjugated system , ground state , substituent , excited state , chemistry , molecule , nonlinear system , molecular physics , nonlinear optical , computational chemistry , atomic physics , stereochemistry , physics , organic chemistry , quantum mechanics , polymer
Calculations of the nonlinear second‐order optical susceptibilities (β ijk ) for disubstituted conjugated organic molecules are reported. The calculations are performed using the semiempirical INDO / CI method combined with a sum‐over‐states expression for β ijk . The calculated results show that the second‐order static susceptibility (β 0 ) varies as the 2.6 power of the length of the conjugated π‐electron system. Furthermore, it is found that the amount of substituent charge transfer from ground state to first excited state decreases with inccreasing chain length. A limiting value of β 0 with the length of the conjugated system is discussed.