Theoretical study of low-lying electronic states of WO

The low-lying Omega states of the WO molecule have been investigated using the MS-CASPT2 method and the spin-orbit coupling effects have been considered. From the constructed potential energy curves, spectro-scopic constants are obtained. By comparing the obtained theoretical results with the experimental ones, the experimentally detected states are assigned with reasonable agreements on the whole. This work provides useful guidance for future experimental and theoretical studies of WO. (c) 2023 Elsevier Ltd. All rights reserved.

Automated summary

The low-lying Omega states of the WO molecule were investigated using the MS-CASPT2 method with consideration of spin-orbit coupling effects. Potential energy curves and spectroscopic constants were obtained from the calculations. Comparisons between the theoretical and experimental results showed reasonable agreements, providing useful guidance for future experimental and theoretical studies of WO.