Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra |
| |
Authors: | Ranran Du Bingbing Suo Huixian Han Yibo Lei Gaohong Zhai |
| |
Institution: | 1. Institute of Modern Physics, Northwest University, , Xi'an, 710069 China;2. Department of Physics, Northwest University, , Xi'an, 710069 China;3. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, The College of Chemistry & Materials Science, Northwest University, , Xi'an, 710069 China |
| |
Abstract: | 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. |
| |
Keywords: | rhodium mononitride electronic state relativistic effect correlation energy spin– orbit coupling |
|
|