Accurate Heats of Formation for SiF_n and SiF_n~+, for n = 1-4

Alessandra Ricca; Charles W. Bauschlicher Jr.

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Accurate Heats of Formation for SiF_n and SiF_n~+, for n = 1-4

机译：对于n = 1-4的SiF_n和SiF_n〜+的精确形成热

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Accurate heats of formation are computed for SiF_n~+, for n = 1-4. The vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Basis set limit values are obtained by extrapolation. In those cases where the CCSD(T) calculations become prohibitively large, the basis set extrapolation is performed at the MP2 level. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300-4000 K and fit to a polynomial. The CCSD(T) bond energies are compared with those obtained at the B3LYP, MP2, G2, and G2MP2 levels of theory.

机译：对于n = 1-4，计算出SiF_n〜+的精确地层热量。振动频率在理论上的B3LYP级别确定。能量是在CCSD（T）的理论水平上确定的。基础设置极限值通过外推获得。在CCSD（T）计算变得过大的那些情况下，基集外推在MP2级别上执行。在300-4000 K的温度范围内计算地层热，热容量和熵的温度依赖性，并拟合多项式。将CCSD（T）键能与理论上的B3LYP，MP2，G2和G2MP2水平获得的键能进行比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第5期|共5页
作者
Alessandra Ricca; Charles W. Bauschlicher Jr.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Accurate Heats of Formation for SiF_n and SiF_n~+, for n = 1-4 [J] . Alessandra Ricca, Charles W. Bauschlicher Jr. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第5期

机译：对于n = 1-4的SiF_n和SiF_n〜+的精确形成热
2. Heats of Formation for CF_n(n = 1-4), CF_n~+(n = 1-4), and CF_n~- (n = 1-3) [J] . Alessandra Ricca The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第12期

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机译：精确的ab initio四次力场，振动频率和FCN，FNC，ClCN和ClNC的形成热

Accurate Heats of Formation for SiF_n and SiF_n~+, for n = 1-4

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