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Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra
Author(s) -
Du Ranran,
Suo Bingbing,
Han Huixian,
Lei Yibo,
Zhai Gaohong
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24484
Subject(s) - excited state , ground state , atomic physics , chemistry , complete active space , spectral line , electronic structure , perturbation theory (quantum mechanics) , excited electronic state , physics , computational chemistry , density functional theory , quantum mechanics , basis set
Potential energy curves of 22 electronic states of RhN have been calculated by the complete active space second‐order perturbation theory method. The X 1 Σ 0 + is assigned as the ground state, and the first excited state a 3 Π 0 + is 978 cm −1 higher. The 1 Δ(I) and B 1 Σ + states are located at 9521 and 13,046 cm −1 above the ground state, respectively. The B 1 Σ + state should be the excited state located 12,300 cm −1 above the ground state in the experimental study. Moreover, two excited states, C 1 Π and b 3 Σ + , are found 14,963 and 15,082 cm −1 above the X 1 Σ + state, respectively. The transition C 1 Π 1 –X 1 Σ 0 + may contribute to the experimentally observed bands headed at 15,071 cm −1 . There are two excited states, D 1 Δ and E 1 Σ + , situate at 20,715 and 23,145 cm −1 above the X 1 Σ + state. The visible bands near 20,000 cm −1 could be generated by the electronic transitions D 1 Δ 2 –a 3 Π 1 and E 1 Σ + 0 –X 1 Σ + 0 because of the spin–orbit coupling effect. © 2013 Wiley Periodicals, Inc.