Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra. Issue 22 (5th June 2013)

• Record Type: Journal Article
• Authors: Du, Ranran; Suo, Bingbing; Han, Huixian; Lei, Yibo; Zhai, Gaohong
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 22(2013:Nov. 15)
• Page Start: 2464
• Page End: 2470
• Publication Date: 2013-06-05
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24484
• Languages: English
• ISSNs: 0020-7608

Abstract

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