To obtain more reliable reaction energies and barrier heights, high-level single-point calculations for the stationary points have been performed at the CCSD(T)/aug-cc-pVTZ by using BB1K/6-311+G(2d,2p) Cartesian coordinates. The optimized geometries and frequencies of the stationary points are calculated at the BB1K/6-311+G(2d,2p), B3LYP/6-311+G(2d,2p) and M06-2x16-3114-G(2d,2p) level, respectively.
Therefore, we investigated the hydrogen abstraction (HAT) reaction by the linear butadiynyl radical C4H (CCCCH) from hydrogen (H-2) by direct ab initio kinetics over a wide temperature range 40 similar to 1000 K theoretically at the CCSD(T)/aug-cc-pVTZ//BB1K/6-311+G(2d,2p) level of theory. Although extensive efforts have been addressed on the electronic and spectroscopic properties of these molecules, continued extensive research, for example the kinetics and mechanism of their reactions, is still desirable.
Their reactions with other molecules and/or radicals play important roles and are hot topic in interstellar chemistry. Hydrogen-deficient molecules have been implicated as the key intermediates in the combustion, planetary atmospheres, and so on.
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