Interaction of cyanogen (NCCN) with proton: A new ab initio potential energy surface

Abstract

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.