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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Thermochemistry Involving Heavy Atoms:An Investigation of the Reactions Hg+IX (X=I,Br,Cl,O)
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Ab Initio Thermochemistry Involving Heavy Atoms:An Investigation of the Reactions Hg+IX (X=I,Br,Cl,O)

机译：从头算热化学涉及重原子：Hg + IX（X = I，Br，Cl，O）反应的研究

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摘要

Accurate 0 K enthalpies have been calculated for reactions of mercury with a series of small iodine-containing molecules (I_2,IBr,IC1,and IO).The calculations have been carried out with the coupled cluster singles and doubles method with a perturbative correction for connected triple excitations [CCSD(T)] using sequences of correlation consistent basis sets and accurate relativistic pseudopotentials.Corrections have been included to account for core-valence correlation,spin-orbit coupling,scalar relativity,and the Lamb shift.In a few cases coupled cluster calculations with iterative triple (CCSDT) and quadruple (CCSDTQ) excitations have been carried out to estimate the effects of higher order electron correlation.The pseudopotential calculations have also been compared to all electron calculations using second- and third-order Douglas-Kroll-Hess Hamiltonians.In addition to the reaction enthalpies,heats of formation,bond lengths,and harmonic vibrational frequencies have been calculated for the stable triatomic products HgI_2,HgIBr,HgICl,and HgIO.Accurate dissociation energies,equilibrium bond lengths,and harmonic vibrational frequencies have also been calculated for each of the diatomic molecules involved in this study (HgI,HgBr,HgCl,HgO,I_2,IBr,IC1,and IO).The reported enthalpies are expected to have accuracies of 1 kcal/mol or better.
机译：对于汞与一系列含碘的小分子（I_2，IBr，IC1和IO）的反应，已计算出准确的0 K焓。该计算采用耦合簇单重和双重方法进行了微扰校正。使用相关一致基序和精确相对论伪势序列连接三重激发[CCSD（T）]。已包括校正以解决核价相关，自旋轨道耦合，标量相对论和兰姆位移。进行了带有迭代三重激发（CCSDT）和四重激发（CCSDTQ）的耦合簇计算，以估计高阶电子相关性的影响。还将伪势计算与使用二阶和三阶Douglas-Kroll的所有电子计算进行了比较-Hess Hamiltonians。除了反应焓之外，还计算了形成热，键长和谐波振动频率对于稳定的三原子产物HgI_2，HgIBr，HgICl和HgIO。还为该研究涉及的每个双原子分子（HgI，HgBr，HgCl，HgO，I_2 ，IBr，IC1和IO）。所报告的焓预计具有1 kcal / mol或更高的准确度。

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