Ab initio configuration interaction study on the energetics and electronic structure of the 1-5(2)Sigma(+) and 1-3(2)Pi states of CS+

作者：Honjou N^*

来源：Chemical Physics, 2006, 324(2-3): 413-419.

DOI：10.1016/j.chemphys.2005.09.046

The energetics and electronic structure of the 1-5(2)Sigma(+) and 1-3(2)II states of CS+ at and around the equilibrium internuclear distance R. for the CS X-1 Sigma(+) state are studied by carrying out ab initio configuration interaction (0) calculations. The spectroscopic constants of T-e, omega(e), and R-e for the 1-4(2)Sigma(+), 1(2)II, and 3(2)II states are evaluated from the CI potential energy curves (PECs). The avoided crossing between the 2-3(2)Sigma(+) PECs causes the 3(2)Sigma(+) minimum and explains the observed high intensities for the photoionization from the CS X-1 Z(+) state to both the 2-3(2)Sigma(+) states. The avoided crossing between the 3-4(2)Sigma(+) PECs produces the 3(2)Sigma(+) maximum and 4(2)Sigma(+) well minimum. The avoided crossing between the 2-3(2)II PECs results in the 3(2)II minimum and a small minimum spacing (0.14 eV) between the PECs.

• 出版日期2006-5-31