Abstract—Quantum-mechanical ab initio calculations are applied to study the growth mechanism of polycyclic aromatic hydrocarbons via reactions of 1- and 2‑naphthyl with propyne (methylacetylene) and allene (1,2‑propadiene). It was shown that stabilized isomers С₁₃Н₁₁ are mostly formed at temperatures <1000 K. At temperatures above 1000 K, the yield of bimolecular three-ring products C₁₃H₁₀ + H and C₁₂H₈ + CH₃ reaches 70%. The total reaction rate constants are in the range of 10^–12–10^–11 cm³ molecule^–1 s^–1 at temperatures of 1000–2500 K.

中文翻译：

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1-和2-萘基与丙烯和丙二烯反应的动力学

摘要—量子力学从头算是通过1-和2-萘基与丙炔（甲基乙炔）和丙二烯（1,2-丙二烯）的反应来研究多环芳烃的生长机理。结果表明，稳定化的异构体С ₁₃ Н ₁₁在温度<1000个K.在温度高于1000 K，的双分子三环产品C中的产率大多形成₁₃ ħ ₁₀  + H和C ₁₂ H ^ ₈ + CH ₃达到70％时。总反应速率常数范围为10 ^–12 –10 ^–11 cm ³分子^–1 s ^–1 在1000–2500 K的温度下。