NCCNH⁺ is detected in interstellar medium recently. To characterize and study the collision dynamics, a new global potential energy surface for the NCCNH⁺ system has been generated using CCSD(T)/aug-cc-pVQZ method. NCCN–H⁺ has a large potential well of 7 eV indicating high stability of complex. The surface has been expanded in terms of Legendre polynomials. NCCN and NCCNH⁺ have been accurately characterized. The surface will be helpful for detailed understanding of quantum dynamics parameters such as ro-vibrational cross-sections and rate coefficients. The data obtained in this work will have perceptible impact to understand the cyanogen and protonated cyanogen chemistry in space.

最近在星际介质中检测到NCCNH ⁺。为了表征和研究碰撞动力学，已使用CCSD（T）/ aug-cc-pVQZ方法为NCCNH ⁺系统生成了新的全局势能面。NCCN–H ⁺具有7 eV的大势阱，表明配合物具有很高的稳定性。根据勒让德多项式扩展了表面。NCCN和NCCNH ⁺已被精确表征。该表面将有助于详细了解量子动力学参数，例如旋转振动横截面和速率系数。这项工作中获得的数据将对理解太空中的氰和质子化的氰化学有明显的影响。