Get access

Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra




Potential energy curves of 22 electronic states of RhN have been calculated by the complete active space second-order perturbation theory method. The X1Σ0+ is assigned as the ground state, and the first excited state a3Π0+ is 978 cm−1 higher. The 1Δ(I) and B1Σ+ states are located at 9521 and 13,046 cm−1 above the ground state, respectively. The B1Σ+ state should be the excited state located 12,300 cm−1 above the ground state in the experimental study. Moreover, two excited states, C1Π and b3Σ+, are found 14,963 and 15,082 cm−1 above the X1Σ+ state, respectively. The transition C1Π1–X1Σ0+ may contribute to the experimentally observed bands headed at 15,071 cm−1. There are two excited states, D1Δ and E1Σ+, situate at 20,715 and 23,145 cm−1 above the X1Σ+ state. The visible bands near 20,000 cm−1 could be generated by the electronic transitions D1Δ2–a3Π1 and E1Σ+0–X1Σ+0 because of the spin–orbit coupling effect. © 2013 Wiley Periodicals, Inc.

Get access to the full text of this article