19 research outputs found
On Generalized Mulliken鈭扝ush Approach of Electronic Transfer:聽 Inclusion of Non-Zero Off-Diagonal Diabatic Dipole Moment
On the paradigm
A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion 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 N2聽路聽[ONO]-, is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments.http://www.sciencedirect.com/science/article/B6TGS-4NJG44P-1/1/227cd2941f3868bf784b561b9188442