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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Energetic Diagrams and Structural Properties of Monohaloacetylenes HC CX (X = F, Cl, Br)
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Energetic Diagrams and Structural Properties of Monohaloacetylenes HC CX (X = F, Cl, Br)

机译：一卤代乙炔HC CX（X = F，Cl，Br）的能级图和结构性质

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摘要

Highly correlated electronic wave functions within the Multi Reference Configuration Interaction (MRCI) approach are used to study the stability and the formation processes of the monohaloacetylenes HCCX and monohalovinylidenes C2HX (X = F, Cl, Br) in their electronic ground state. These tetra-atomics can be formed through the reaction of triatomic fragments C2F, C2Cl, and C2Br with a hydrogen atom or of C2H with halogen atoms via barrierless reactions, whereas the reactions between the diatomics [C-2 + HX] need to overcome barriers of 1.70, 0.89, and 0.58 eV for X = F, Cl, and Br. It is found that the linear HCCX isomers, in singlet symmetry, are more stable than the singlet C2HX iso-forms by 1.995, 2.083, and 1.958 eV for X = F, Cl, and Br. The very small isomerization barriers from iso to linear forms are calculated 0.067, 0.044, and 0.100 eV for F, Cl, and Br systems. The dissociation energies of the HCCX systems (without ZPE corrections), resulting from the breaking of the CX bond, are calculated to be 5.647, 4.691, and 4.129 eV for X = F, Cl, Br, respectively. At the equilibrium geometry of the X-1 Sigma(+) state of HCCX, the vertical excitation energies in singlet and triplet symmetries are all larger than the respective dissociation energies. Stable excited states are found only as (3)A', (3)A '', and (1)A '' monohalovinylidene structures.
机译：使用多参考构型相互作用（MRCI）方法中高度相关的电子波函数来研究单卤代乙炔HCCX和单卤代亚叉基C2HX（X = F，Cl，Br）在其电子基态下的稳定性和形成过程。这些四原子可通过三原子片段C2F，C2Cl和C2Br与氢原子或C2H与卤素原子的反应通过无障碍反应形成，而双原子[C-2 + HX]之间的反应需要克服障碍X = F，Cl和Br时，分别为1.70、0.89和0.58 eV。已发现，对于X = F，Cl和Br，单峰对称的线性HCCX异构体比单峰C2HX亚型稳定1.995、2.083和1.958 eV。对于F，Cl和Br系统，从iso到线性形式的非常小的异构化势垒被计算为0.067、0.044和0.100 eV。对于X = F，Cl，Br，由于CX键断裂而导致的HCCX系统的解离能（无ZPE校正）分别为5.647、4.691和4.129 eV。在HCCX的X-1 Sigma（+）态的平衡几何结构中，单重态和三重态对称态的垂直激发能均大于各自的解离能。稳定的激发态仅以（3）A'，（3）A''和（1）A''单卤亚乙烯基结构发现。

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