Abstract
The structure and stability of B2F2 molecule have been predicated by means of ab initio molecular orbital methods. The results show that the linear FBBF that has D∞h symmetry and 3Σg electronic state is the most stable isomer. The F-B and B-B bond distances are 0. 129 42 and 0. 148 20 nm at UCCSD(T, full)/6-311+G(2df/) level of theory, respectively. The vibrational frequencies appear at 1 860. 00 cm-1 and 1 320. 62 cm-1. The dimerization enthalpy of BF(1Σ+g) and vertical ionic potential of the linear FBBF at UQCISD(T,full)/6-311+G(2df)// UMP2(full)/6-311+G(d)+ΔZPVE level of theory are 59. 86 and 848. 58 kJ/mol, respectively.
| Original language | English |
|---|---|
| Pages (from-to) | 891-892 |
| Number of pages | 2 |
| Journal | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities |
| Volume | 23 |
| Issue number | 5 |
| Publication status | Published - May 2002 |
| Externally published | Yes |
Keywords
- Ab initio calculation
- BF molecule
- Dimerization enthalpy
- Molecular structure
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Yu, H. T., Huang, X. R., Chi, Y. J., Fu, H. G., Ding, Y. H., Li, Z. S., & Sun, C. C. (2002). Theoretical Studies on the Structure and Stability of B2F2 Molecule. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 23(5), 891-892.