Rate constants of reactions involving SiH4 as an association product from quantum Rice–Ramsperger–Kassel calculations

Abstract

Quantum Rice Ramsperger Kassel (QRRK) calculations are carried out to calculate the pressure-dependent rate constants of reactions involving SiH₄ as an association product. It is shown that good estimates of pressure-dependent rate constants can be obtained from QRRK in spite of the very poor treatment of the activated complex in this simple theory. However, possible errors arising from energy truncation must be avoided and reliable kinetic data must be fitted in order to select the final value of the adduct's mean vibrational frequency. The results obtained in this work are satisfactorily compared with the experimental data available and with previous RRKM calculations. Parameterized forms of the pressure-dependent rate constants are derived for several bath gases, which can be used over the whole pressure and temperature range of interest for chemical vapour deposition (CVD) and related processes.