On the paradigm

Abstract

A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion N 3 O À 2 that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N 2 AE [ONO] À , is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments.

Kinetic Stability and Propellant Performance of Green Energetic Materials

“…This is unfortunate, because most of the theoretical work on the subject has been done using such methods. [12,14,16] We believe that the theoretical work presented here is an important step towards reaching a consensus on the trinitrogen dioxide paradigm.…”

“…state leading away from 4 is TS9. This transition state corresponds to an enthalpy of activation of 30.1 kcal mol À1 in the gas phase and 31.5 kcal mol À1 in THF, and produces nitrogen gas and the unstable trinitrogen oxide anion (16), which is likely to rupture into one additional nitrogen molecule and a nitrogen oxide anion (17) through TS11.…”

“…[12,14,[16][17][18] However, little correlation with the experimental results have been achieved. For instance, the high stability of the valence-bound isomer 2 has not been reproduced theoretically.…”

Chemical probing spectroscopy of H3+ above the barrier to linearity

“…For the assignment of the upper level it has to be identified in the SAH publication [23] where all vibrational quantum numbers as well as J and G are specified. However, from the present work only those transitions to vibrational states with 5ν 2 , 3ν 1 + 1ν 2 and 1ν 1 + 4ν 2 can be found in the original SAH publication, while for the other states with 6ν 2 , 2ν 1 +3ν 2 and 3ν 1 +2ν 2 new level assignments were provided by A. Alijah [10]. After all quantum numbers of the individual levels were found from these references, the transitions were labeled according to the recommendations given in [5].…”

“…Furthermore, additional assignments and corrections for levels based on the SAH code were provided by A. Alijah prior to publication [10].…”