@article{cardelino_moore_cardelino_mccall_frazier_bachmann_2003, title={Semiclassical calculation of reaction rate constants for homolytical dissociation reactions of interest in organometallic vapor-phase epitaxy (OMVPE)}, volume={107}, ISSN={["1089-5639"]}, DOI={10.1021/jp026289j}, abstractNote={A procedure for calculating homolytic dissociation rate constants is reported for modeling organometallic vapor-phase epitaxy (OMVPE) of III−V compounds for all pressure regimes. Reaction rate constants were predicted following a semiclassical approach based on quantum mechanical calculations and transition-state theory. The critical configuration was determined using linear interpolations for the geometry of the intermediate structures, Morse potentials for the intermediate electronic energies, and Hase's relationship for the vibrational frequencies that become annihilated. Low-pressure rate constants were calculated from Rice−Ramsperger−Kassel−Marcus (RRKM) theory following the Troe approach. The calculations were compared with experimental values for the dissociation of one methyl radical from the closed-shell molecules Al(CH3)3, Ga(CH3)3, and In(CH3)3 and the radical molecules Ga(CH3)2 and In(CH3) and for the dissociation of one hydrogen atom from NH3, PH3, and AsH3. A simplified system of reactions f...}, number={19}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, author={Cardelino, BH and Moore, CE and Cardelino, CA and McCall, SD and Frazier, DO and Bachmann, KJ}, year={2003}, month={May}, pages={3708–3718} }
@article{bachmann_banks_hopfner_kepler_lesure_mccall_scroggs_1999, title={Optimal design of a high pressure organometallic chemical vapor deposition reactor}, volume={29}, ISSN={["0895-7177"]}, DOI={10.1016/S0895-7177(99)00071-0}, abstractNote={A team composed of material scientists, physicists, and applied mathematicians have used computer simulations as a fundamental design tool in developing a new prototype High Pressure Organometallic Chemical Vapor Deposition (HPOMCVD) reactor for use in thin film crystal growth. Early design of the HPOMCVD reactor dramatically evolved long before any physical reactor was built. This effort offers a strong endorsement of such multidisciplinary, computationally based modeling teams in the design of new products in areas of emerging technologies where heretofore extensive and costly experimental design was the central paradigm.}, number={8}, journal={MATHEMATICAL AND COMPUTER MODELLING}, author={Bachmann, KJ and Banks, HT and Hopfner, C and Kepler, GM and LeSure, S and McCall, SD and Scroggs, JS}, year={1999}, month={Apr}, pages={65–80} }