Pressure Dependence of Rate Coefficients of Unimolecular and Chemical Activation Reactions Connected to the Potential Energy Wells of Si₂H₂Cl₄, Si₂Cl₆, and Si₂Cl₄ via Rice-Ramsperger-Kassel-Marcus Calculations.

ABSTRACT: Rate coefficients for elementary reactions connected to the potential energy wells of Si₂H₂Cl₄, Si₂Cl₆, and Si₂Cl₄, which are important Si₂ species in chemical vapor deposition (CVD) processes that use chlorosilanes as silicon source gases, were determined through the Rice-Ramsperger-Kassel-Marcus theory under various conditions of temperature and pressure. The optimized structures and vibrational frequencies of the reactants, products, and transition state were obtained using (U)B3LYP/6-31+G(d,p), and the single-point energies of the optimized structures were recalculated using the coupled cluster method with single and double excitations plus triple perturbation (U)CCSD(T) with complete basis set extr

SUBMITTER: Noda K 

PROVIDER: S-EPMC9706569 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature