硅烷SiH_4的精确从头算非谐力场和生成热
Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4
摘要：
从大的基组耦合集群计算和一个小的经验调整，硅烷的非谐力场已导出，是一贯的光谱质量（$\pm 1 cm^{-1}$振动基本原理）的所有同位素硅烷研究。内壳层极化函数对计算的性质，甚至对非谐修正有明显的影响。由大基组耦合团簇计算和无限基组极限外推，我们得到TAE_0 =303.80 \pm 0.18 kcal/mol，其中包括非谐零点能（19.59 kcal/mol），内壳层关联（-0.36 kcal/mol），标量相对论修正（-0.70 kcal/mol）和原子自旋轨道修正（-0.43 kcal/mol）。结合最近修订的\HVSI{0}，我们得到$ΔH^{\circ}_{f,0}[SiH_4(g)]=9.9 \pm 0.4 kcal/mol$，在两个建立的实验值之间。
英文摘要：
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 ($\pm 1 cm^{-1}$ 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 \pm 0.18 kcal/mol, which includes an anharmonic zero-point energy (19.59 kcal/mol), inner-shell correlation (-0.36 kcal/mol), scalar relativistic corrections (-0.70 kcal/mol), and atomic spin-orbit corrections (-0.43 kcal/mol). In combination with the recently revised \HVSI{0}, we obtain $ΔH^{\circ}_{f,0}[SiH_4(g)]=9.9 \pm 0.4 kcal/mol$, in between the two established experimental values.
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