Accurate ab initio anharmonic force field and heat of formation for silane

Abstract

From large basis set coupled cluster calculations and a minor empirical adjustment, an anharmonic force field for silane has been derived that is consistently of spectroscopic quality (±1 cm −1 on vibrational fundamentals) for all isotopomers of silane studied. Inner-shell polarization functions have an appreciable effect on computed properties and even on anharmonic corrections. From large basis set coupled cluster calculations and extrapolations to the infinite-basis set limit, we obtain TAE 0 =303.80±0.18 kcal/mol, which includes an anharmonic zero-point energy (19.59 kcal/mol), inner-shell corre-