Trajectory study of Si4 formation and decay and of exchange and abstraction reactions in Si+Si3 collisions
| Autor: | Ronald D. Kay, Lionel M. Raff, Donald L. Thompson |
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| Rok vydání: | 1990 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 93:6607-6619 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.458954 |
| Popis: | The formation and subsequent decay of Si4 complexes as well as the direct exchange and abstraction processes in Si+Si3 collisions have been studied using quasiclassical trajectories on a new global Si4 potential energy surface fitted to available experimental and ab initio data, and on Bolding and Andersen’s (BA) recently formulated silicon potential for arbitrary cluster sizes. Cross sections for Si4 formation, σf(Et), were computed as a function of initial relative translational energy Et over the range 0.01 to 4.0 eV, with the Si3 internal energy described by the Boltzmann distribution at 800 K. The cross section was found to peak sharply near Et=0, as expected, and to fall off linearly at high energy. An analytical expression for kf(T), the thermal rate constant for Si4 formation, was found by averaging σf(Et) over the Maxwell–Boltzmann distribution for Et.The analytical values of kf(T) lie between 6×1014 and 8×1014 cm3/mol s for the range 800–1500 K, and are in excellent accord with trajectory calcul... |
| Databáze: | OpenAIRE |
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