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yuxuan1976

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[交流] 【求助】请问石墨烯激发态计算

请问大家石墨烯激发态可以用zindo算吗？
谢谢！

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1楼2009-05-11 16:22:38

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c111999

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引用回帖:

Originally posted by jghe at 2009-5-12 20:20:
可以阿，zindo 不如TDDFT准确，模型取小点，用TDDFT

----------------------------
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).
"