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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of:C=CH_2
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High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of:C=CH_2

机译：亚乙烯基-乙炔异构化能量和基态旋转常数的高精度估计：C = CH_2

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摘要

Highly accurate calculations are reported for properties of vinylidene (H_2C=C:), specifically the position of its zero-point vibrational level relative to that of acetylene and its equilibrium structure and ground state rotational constants. The isomerization energy of vinylidene calculated at the HEAT-456QP level of theory is 43.53 ± 0.15 kcal mol~(?1), in agreement with the previous best estimate, but associated with a much smaller uncertainty. In addition, the thermochemical calculations presented here also allow a determination of the H_2CC?H bond energy of the vinyl radical at the HEAT- 345(Q) level of theory, which is 77.7 ± 0.3 kcal mol~(?1). The equilibrium structure of vinylidene, estimated with an additivity scheme that includes treatment of correlation effects beyond CCSD(T) as well as relativistic and adiabatic (diagonal Born?Oppenheimer correction) contributions, is r_(CC) = 1.2982 ± 0.0003 ?, r_(CH) = 1.0844 ± 0.0003 ?, and θ_(CCH) = 120.05 ± 0.05°, with zero-point rotational constants (including vibrational contributions and electronic contributions to the moment of inertia) estimated to be A_0 = 9.4925 ± 0.0150 cm~(?1), B_0 = 1.3217 ± 0.0017 cm~(?1), and C_0 = 1.1602 ± 0.0016 cm~(?1).
机译：据报道，对亚乙烯基（H_2C = C :)的性能进行了高度精确的计算，尤其是其零点振动能级相对于乙炔的位置及其平衡结构和基态旋转常数。在HEAT-456QP理论水平上计算得到的亚乙烯基的异构化能为43.53±0.15 kcal mol〜（？1），与先前的最佳估计相符，但不确定性小得多。另外，这里提出的热化学计算还可以确定在理论的HEAT-345（Q）水平上乙烯基的H_2CC→H键能，为77.7±0.3 kcal mol〜（？1）。亚乙烯基的平衡结构通过加和方案估算，该方案包括处理超出CCSD（T）的相关效应以及相对论和绝热（对角Born？Oppenheimer校正）的贡献，r_（CC）= 1.2982±0.0003？，r_（ CH）= 1.0844±0.0003？，θ_（CCH）= 120.05±0.05°，零点旋转常数（包括对惯性矩的振动贡献和电子贡献）估计为A_0 = 9.4925±0.0150 cm〜（？ 1），B_0 = 1.3217±0.0017 cm〜（？1），C_0 = 1.1602±0.0016 cm〜（？1）。

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