Spectroscopic analysis of diphosphatriazolate anion (P2N3−) by coupled-cluster methods as a step toward N5−

- The aromatic P2N3− ring is investigated by coupled-cluster method.
- IR, Raman, and NMR properties are computed and match quite well with experiment.
- The UV and photoelectron spectra are predicted by excited states calculations.
- The ambiguities of DFT methods are eliminated.