A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

作者：Balucani, Nadia^*; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

来源：Chemical Physics, 2015, 449: 34-42.

DOI：10.1016/j.chemphys.2014.12.014

• Reaction dynamics
• Crossed molecular beam technique
• Radical beams
• Reactions of CN with unsaturated hydrocarbons
• Chemistry of the interstellar medium
• Electronic structure calculations

The CN + C2H4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice-Ramsperger-Kassel-Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH2CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C2H3NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

• 出版日期2015-3-1
• 单位中国科学技术大学; Perugia