Theoretical Study of Low-Lying Omega Electronic States of PtH and PtH+
Theoretical Study of Low-Lying Omega Electronic States of PtH and PtH+
复制标题
PtH和PtH低位Omega电子态的理论研究
DOI：
10.1021/acs.jpca.7b03050
复制
发表时间：
2017
影响因子：
2.9
通讯作者：
Zou Wenli
中科院分区：
文献类型：
--
作者：
Shen Kaiyuan;Suo Bingbing;Zou Wenli
Potential energy curves of 65 and 147 low-lying Ω states of PtH and PtH+are respectively constructed using the multireference configuration interaction with singles, doubles, and Davidson’s cluster corrections (MRCISD+Q), and the spin–orbit coupling effects are considered through the state-interaction approach with relativistic effective core potential spin–orbit operators. Spectroscopic constants fitted from these curves are reported and are compared with the available experimental or theoretical values. With the aid of the theoretical results including transition dipole moments, some experimentally reported electronic states and spectral bands of PtH are analyzed and reassigned. This work provides useful reference data for future experimental and theoretical studies of PtH and PtH+.
