G. Katzer et al., COMPUTATIONAL THERMOCHEMISTRY OF MEDIUM-SIZED SILICON HYDRIDES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(21), 1997, pp. 3942-3958
Standard enthalpies Delta(f)H(298), entropies S-298 and Gibbs function
s of formation Delta(f)G(298) for a large number of silicon hydrides c
ontaining one to five Si atoms have been calculated. The choice of com
pounds includes cyclic and acyclic silanes, silyl radicals, silylenes,
disilenes, and cyclic diradicals. The thermodynamic functions were ca
lculated using an empirically corrected nb initio scheme. The electron
ic energies were obtained with multiconfiguration reference averaged c
oupled-pair functional (ACPF) wave functions. Two different basis sets
were employed to demonstrate the validity of the correction scheme. T
he computed data are compared with experimental and theoretical data f
rom other laboratories. Increment rules and substituent effects are pr
esented and various reaction enthalpies are tabulated and discussed. T
he performance of the correction scheme and potential pitfalls in its
general applicability are discussed.