화학공학소재연구정보센터
Chemical Physics Letters, Vol.441, No.1-3, 29-38, 2007
Rovibronic symmetry and nuclear spin analysis of octanitrocubane
Octanitrocubane is shown to possess interesting nuclear spin statistics and rovibronic level patterns in its equilibrium chiral (D-4) symmetry both due to O-17 and N-14 nuclear spin species. The populations and distributions of rovibronic levels will be influenced by the chiral symmetry and the nuclear spin species and spin statistical weights due to O-17, N-14 and C-13 species. We have computed the nuclear spin species and spin statistics and correlations of the rovibronic levels and spin species in different symmetries. Our predicted results could aid in the interpretation of O-17 dynamic NMR, vibronic and rovibronic spectra of gas-phase octanitrocubane. (C) 2007 Elsevier B.V. All rights reserved.