Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1926275
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The performance of the optimized effective potential procedure for exact exchange in calculating static electric-field response properties of push-pull pi-conjugated systems has been studied, with an emphasis on NO2-(CH = CH)(n)-NH2 chains. Good agreement with Hartree-Fock dipole moments and (hyper)polarizabilities is obtained; particularly noteworthy is the chain length dependence for beta/n. Thus, the problem that conventional density-functional theory functionals dramatically overestimate these properties is largely solved, although there remains a significant correlation contribution that cannot be accounted for with current correlation functionals. (c) 2005 American Institute of Physics.
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