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A DFT study of the generation of interstellar species XN (X=Cl, and Br) activated by molecular sieve clusters
- Source :
-
Chemical Physics Letters . Dec2004, Vol. 400 Issue 4-6, p394-400. 7p. - Publication Year :
- 2004
-
Abstract
- Abstract: A cluster DFT (B3LYP) calculation study of ClN3 and BrN3 dissociation pathways catalyzed by molecular sieve is reported. A three-tetrahedral molecular sieve cluster (Al(OHSiH3)(OSiH3)(OH)2, called T3) has been chosen in this study. Triplet-state products ClN and BrN are more easily produced with T3 molecular sieve cluster. Although the potential energy surfaces with T3 molecular sieve cluster are similar with those without T3 molecular sieve cluster, the dissociation process of ClN3 and BrN3 with T3 molecular sieve cluster becomes easier, which can be attributed to smaller energy gaps from the ground state reactant to the intersystem crossing point. [Copyright &y& Elsevier]
- Subjects :
- *DRYING agents
*CHEMICAL engineering
*POTENTIAL energy surfaces
*QUANTUM chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 400
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 15584644
- Full Text :
- https://doi.org/10.1016/j.cplett.2004.10.143