Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418771 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
The complex in LiC4H4ânFn (n=1-4) has low symmetry (Cs or C1) due to F substituent(s). The LiC4H4ânFn complexes with F(2) substituent exhibit different structural characteristics from those without F(2) substituent. Thus the 11 F-substituted complexes plus LiC4H4 are clearly divided into A (without F(2)) and B (with F(2)) two groups. The electron correlation contributions are obviously different between the complexes in group A and those in group B for interaction energies and vertical ionization energies (VIE).
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ying Li, Zhi-Ru Li, Di Wu, Wei Chen, Chia-Chung Sun,