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参见文献：
Platt, J. R. J. Chem. Phys. 1949, 17, 484 − 496. (引入定义的原始文献）
J. Chem. Theory Comput. 2016, 12, 2652−2660
The La and Lb notation was originally introduced for polycyclic alternant hydrocarbons with La corresponding to the bright state of dominant HOMO → LUMO character and Lb corresponding to the dark state encompassing nearly equal contributions from the HOMO − 1 → LUMO and HOMO →LUMO+1 transitions. The low oscillator strength of the Lb state was explained by the cancellation of the transition dipole moments associated with these two contributions. As emphasized in ref 12, the La excitations are significantly underestimated by standard local and semilocal functionals (such as the popular PBE and B3LYP ), with a state order inversion in the case of naphthalene and a large excitation energy downshift for larger acenes.
这两个态的顺序很多泛函都算不准 |
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发表于 Post on 2020-12-5 21:33:52
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楼主 Author
发表于 Post on 2020-12-6 15:41:59