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DFT study on nonlinear optical properties of lithium-doped corannulene

✍ Scribed by Jiang, YaJun; Liu, ZiZhong; Liu, HongXia; Cui, WenYing; Wang, Na; Liu, DongSheng; Ge, XiangWei

Book ID
120159076
Publisher
Springer
Year
2012
Tongue
English
Weight
783 KB
Volume
57
Category
Article
ISSN
1001-6538

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## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath