The potential energy curves of the ground and first exicted states were calculated by CCSD(T) and MRCI methods. Effects of the core-valence correlation and relativistic corrections on the the potential energy curves are included in present calculation. To obtain reliable results, the Davidson modification (MRCI+Q) which is compensate for the high order truncation is also considered in present calculation. Furthermore, in order to avoid the basis set superposition error, the complete basis set limit extrapolation is also included in present calculation. With these potential energy curves, the spectroscopic parameters are determined and compared with available theoretical and experimental studies. The result indicated that present results are in good agreement with experimental data and the core-valence correlation correction has larger effects on the spectroscopic constants than relativistic correction.

Date Published: 24 January 2019
PDF: 4 pages
Proc. SPIE 10840, 9th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Micro- and Nano-Optics, Catenary Optics, and Subwavelength Electromagnetics, 108400P (24 January 2019); doi: 10.1117/12.2512092

Published in SPIE Proceedings Vol. 10840:
9th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Micro- and Nano-Optics, Catenary Optics, and Subwavelength Electromagnetics
Mingbo Pu; Xiong Li; Bin Fan; Min Gu; Reinhart Poprawe; Xiangang Luo, Editor(s)