REACTION-MECHANISM FOR THE THERMAL-DECOMPOSITION OF BCL3 H-2 GAS-MIXTURES/

Chemical vapor deposition of boron-containing species often involves t he thermal decomposition of BCl3 in an H-2 carrier gas. However, model ing this process has been impeded by a lack of information about rate constants involving BHmCln (0 less than or equal to m + n less than or equal to 3). We have previously used ab initio quantum calculations a t the G2 level of theory to generate thermodynamic, vibrational, and s tructural information about these species and about transition states involving reactions of these species. In the present work, transition state theory and Rice-Ramsberger-Kassel-Marcus theory were used to cal culate rate constants which are important in the thermal decomposition of BCl3. From the resulting reaction mechanism we perform some sample calculations that indicate which boron-containing species might be th e most important growth species, and identify the rate constants to wh ich values the calculations are most sensitive.