Potential energy curves of 22 electronic states of RhN have been calculated by the complete active space second‐order perturbation theory method. The X
1Σ
0+ is assigned as the ground state, and the first excited state a
3Π
0+ is 978 cm
?1 higher. The
1Δ(I) and B
1Σ
+ states are located at 9521 and 13,046 cm
?1 above the ground state, respectively. The B
1Σ
+ state should be the excited state located 12,300 cm
?1 above the ground state in the experimental study. Moreover, two excited states, C
1Π and b
3Σ
+, are found 14,963 and 15,082 cm
?1 above the X
1Σ
+ state, respectively. The transition C
1Π
1–X
1Σ
0+ may contribute to the experimentally observed bands headed at 15,071 cm
?1. There are two excited states, D
1Δ and E
1Σ
+, situate at 20,715 and 23,145 cm
?1 above the X
1Σ
+ state. The visible bands near 20,000 cm
?1 could be generated by the electronic transitions D
1Δ
2–a
3Π
1 and E
1Σ
+0–X
1Σ
+0 because of the spin–orbit coupling effect. © 2013 Wiley Periodicals, Inc.
相似文献