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.
