| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374002 | Chemical Physics | 2013 | 10 Pages |
Abstract
⺠Global ab initio potential surfaces (PES) of X2A1 and A2B2 states of NO2 are computed. ⺠Non Adiabatic Coupling Terms (NACTs) between those states are also calculated. ⺠Our Beyond BO theory confirms those PESs consist general SAA CIs and RT interaction. ⺠Singularities of NACT on normal mode coordinates indicate the presence of CI. ⺠Calculated Adiabatic to Diabatic Transformation matrix show sign change for CI.
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Authors
Subhankar Sardar, Saikat Mukherjee, Amit Kumar Paul, Satrajit Adhikari,