Premium
Nonlinear optical properties of conjugated polymers from ab initio finite oligomer calculations
Author(s) -
Kirtman Bernard
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.560430113
Subject(s) - extrapolation , ab initio , oligomer , limit (mathematics) , nonlinear system , computational chemistry , basis set , conjugated system , distortion (music) , ab initio quantum chemistry methods , statistical physics , work (physics) , basis (linear algebra) , chemistry , molecular physics , polymer , materials science , physics , thermodynamics , quantum mechanics , molecule , mathematics , mathematical analysis , organic chemistry , density functional theory , geometry , amplifier , optoelectronics , cmos
A review of our own work on ab initio calculation of nonlinear optical properties by the finite oligomer method is presented. Various computational considerations such as geometry determination and choice of basis set are discussed as well as extrapolation to the long‐chain limit. For cases where the extrapolation is problematic, two potential solutions are suggested. We also analyze several important areas ripe for investigation including the frequency‐dependence, the effect of vibrational distortion, and the role of electron correlation.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom