A QUANTUM STUDY OF THE CHEMICAL FORMATION OF CYANO ANIONS IN INNER CORES AND DIFFUSE REGIONS OF INTERSTELLAR MOLECULAR CLOUDS
- CNR-ISMN and Department of Chemistry, The University of Rome "Sapienza," P.le A. Moro 5, I-00185 Rome (Italy)
- Institut fur Ionenphysik und Angewandte Physik Universitatet Innsbruck, Technikerstr. 25/3, A-6020 Innsbruck (Austria)
The barrierless, exothermic reactions of H {sup –} with HC{sub n}N cyanopolyynes, with n = 1 and 3, are analyzed using ab initio calculations of the interaction forces. The shape of the reactive potential energy surface suggests the most efficient approach of H {sup –} to be on a nearly collinear arrangement on the H-side of HC{sub n}N. Using simple transition state formulation of the reaction rates, which are obtained via calculation of the partition functions of each transition state configuration, provides a new non-Langevin behavior of the reaction which can help explain the unexpectedly large density of CN {sup –} formation found in observations. A similar procedure is also employed for the reaction of H {sup –} with HC {sub 3} N and the differences in the results, indicating a lower efficiency of the latter reactivity compared with that for CN {sup –}, are discussed in this paper.
- OSTI ID:
- 22364313
- Journal Information:
- Astrophysical Journal, Vol. 799, Issue 2; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
- Country of Publication:
- United States
- Language:
- English
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