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Title: A QUANTUM STUDY OF THE CHEMICAL FORMATION OF CYANO ANIONS IN INNER CORES AND DIFFUSE REGIONS OF INTERSTELLAR MOLECULAR CLOUDS

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.
Authors:
 [1] ;  [2] ; ;  [3]
  1. CNR-ISMN and Department of Chemistry, The University of Rome "Sapienza," P.le A. Moro 5, I-00185 Rome (Italy)
  2. Institut fur Ionenphysik und Angewandte Physik Universitatet Innsbruck, Technikerstr. 25/3, A-6020 Innsbruck (Austria)
  3. Scuola Normale Superiore, P.zza de Cavalieri, I-56165 Pisa (Italy)
Publication Date:
OSTI Identifier:
22364313
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 799; Journal Issue: 2; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ANIONS; CARBON NITRIDES; COMPARATIVE EVALUATIONS; COSMIC GASES; COSMOCHEMISTRY; DENSITY; INTERSTELLAR SPACE; PARTITION FUNCTIONS; POTENTIAL ENERGY; QUANTUM MECHANICS; REACTION KINETICS; SURFACES