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yuxuan1976金虫 (小有名气)
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[交流]
【求助】请问石墨烯激发态计算
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请问大家石墨烯激发态可以用zindo算吗？ 谢谢！ |
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3楼2009-05-12 22:22:24
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---------------------------- This is NOT true. for organic conjugated system phys. Rev. Lett. 2007, 98, 036404 J. Phys. Chem. A 106, 10 596 (2002). " ZINDO/SCI combined with Austin-Model-1-optimized geometry was found to be the best choice in predicting the low-lying excited states, even outperforming the most commonly applied first-principles timedependent density functional theory " for transition metal complex Journal of Organometallic Chemistry 635 (2001) 187–196 " This confirms that for these species[ruthenium diimine complexes], and probably for all non-solvatochromic species in general, INDO/S is a good model reproducing very well the results of the computationally much more demanding, but also more reliable TD-DFRT [Time-dependent density-functional response theory] calculations. " for fullerene containing systems: J. Phys. Chem. A, 2006, 110 (30), pp 9459–9468 " In particular, the ZINDO Hamiltonian has been successfully applied to the calculation of the absorption spectra of a large number of fullerene derivatives (see ref 3 and references therein). " |
4楼2009-06-24 22:42:37