ISSN:
1432-2234
Keywords:
Key words: CASPT2
;
N8 Isomers
;
Transition states
;
Perturbation theory
;
High energy density material
;
Multiconfigurational SCF theory
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. The isomerization reaction of cubic N8 to the planar bicyclic structure analogous to pentalene has been investigated using multiconfigurational self-consistent field and second-order perturbation theory (CASPT2). Comparative calculations using density functional theory have also been performed. Five local minima on the energy surface have been found, and the transition states between each two consecutive minima have been determined. The results show that all steps in the isomerization process, except one, can proceed via a set of transition states with moderately high energy barriers (10–20 kcal/mol).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050246
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