Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 17, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5058126
Keywords
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Funding
- Science and Engineering Research Board (SERB), New Delhi (SERB) [EMR/2014/000017]
- Indian Space Research Organisation (ISRO) [B-19013/54/2016-Sec.2]
- UGC, New Delhi
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Quantum dynamics of the molecule cyanogen (NCCN) and its collision with helium taking place in the interstellar medium has been studied. An ab initio potential energy surface of NCCN-He, a van der Waals complex, is generated using the high-level single reference coupled-cluster with single and double and perturbative triple excitation method and aug-cc-pVQZ basis sets. Using the multipole expansion, Legendre coefficients have been calculated and utilized in determining collisional cross sections. Close-coupling calculations have been performed to study rotational excitations for He collision with NCCN. Due to nuclear spin statistics, collision induced transitions have even Delta j, while odd Delta j transitions are forbidden. The presence of resonances arising from rapid oscillation of cross sections in the low energy region is the result of quasi-bound states in the NCCN He van der Waals complex. Among all the transitions, Delta j = 2 are found to be predominant for excitation. Thereafter, for each transition, the rate coefficients have been calculated which decrease with increasing values of j and Delta j. The result of this work will be helpful to accurately model the abundance of cyanogen in stellar atmospheres and interstellar gas. Published by AIP Publishing.
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