Journal
CHEMICAL PHYSICS
Volume 332, Issue 1, Pages 79-85Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2006.11.026
Keywords
DFT; bond length alternation; conjugated polymers; polymethineimine
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Using electron-correlated wavefunction approaches and several pure and hybrid density functionals combined with three atomic basis sets, we have optimized the ground-state geometry of increasingly long polymethineimine oligomers presenting all-trans and glidingplane symmetries. It turns out that MP2 bond length alternations (BLA) are in good agreement with higher-order electron-correlated wavefunction approaches, whereas, for both conformers, large qualitative and quantitative discrepancies between MP2 and DFT geometries have been found. Indeed, all the selected GGA, meta-GGA and hybrid functionals tend to overestimate bond length equalization in extended polymethineimine structures. On the other hand, self-interaction corrections included in the ADSIC framework provide, in this particular case, a more efficient approach to predict the BLA for medium-size oligomers. (c) 2006 Elsevier B.V. All rights reserved.
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