| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394313 | Computational and Theoretical Chemistry | 2013 | 7 Pages |
Abstract
⺠BeSi4 isomers were DFT-optimized. ⺠Hirshfeld charges, Mayer bond orders, and Mayer total valences are analyzed. ⺠Potential energy curves of reactants entrance channels were calculated. ⺠Transition states of isomeric conversions were confirmed. ⺠Conversion progress is discussed by energies, structures, and Mayer bond orders.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yu-Ming Hung, Shih-Sun Chen, Yen-Chang Huang,