| Autor: |
Chen, Xianyang, Wu, Tao, Peng, Jianbo, Li, Chongde, Yao, Tianyang, Ju, Guanzhi |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); February 21, 1999, Vol. 1 Issue: 4 p657-664, 8p |
| Abstrakt: |
Reaction paths of AlH(1Σ) with X–H (X=Cl, OH) are characterized by the HF/6-31G(d), MP2(fc)/6-31G(d) and MP2(full)/6-31G(d) levels, respectively; energies of reactions and barriers are calculated by the G2 level of theory and MP4SDQ/6-31G(d)//MP2(fc)/6-31G(d). The calculations show that there are two parallel reaction channels: one is an addition reaction to give H2AlX via the three-membered ring transition state (TS); the other is a dehydrogenation reaction to give (AlX+H2) via the four-membered ring TS. General statistical thermodynamics (GST) and Eyring transition state theory (TST) with Wigner correction are also used to compute the thermodynamic functions, equilibrium constants, A factors, and rate constants of these reaction channels at 100–1100 K. The results show that the unique product (AlX+H2) is to be obtained. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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