Theoretical study on the molecular struc
Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimer
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Michinori Sumimoto; Yukio Kawashima; Daisuke Yokogawa; Kenji Hori; Hitoshi Fujim
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Article
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2011
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John Wiley and Sons
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English
⚖ 963 KB
## Abstract We report here the results from theoretical calculations of the potential energy curves, the geometry optimizations, and the electronic structures for three dimers of lithium phthalocyanine (LiPc) by using three types of functional systems: PBE1PBE, B3LYP, and M06. The results were disc