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Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin-Orbit Coupling

文献类型：期刊论文

作者Zou, Wenli; Suo, Bingbing1
刊名JOURNAL OF PHYSICAL CHEMISTRY A
出版日期2016-08-18
卷号120页码:6357-6370
ISSN号1089-5639
DOI10.1021/acs.jpca.6b05730
英文摘要The low-lying electronic states of platinum ions (Pt+) and platinum monohalides (PtX; X = F, Cl, Br, and I) are calculated using the multireference configuration interaction method with relativistic effective core potentials. The spin-orbit coupling is taken into account through the perturbative state-interaction approach. For the Omega states of PtX below 35000 cm(-1), the potential energy curves and the corresponding spectroscopic constants are reported. It is found that the lowest Omega = 3/2 state is the ground one for the four species of PtX. Overall, the theoretical results are in reasonable agreement with the available experimental data.
WOS关键词CONFIGURATION-INTERACTION CALCULATIONS ; AB-INITIO CALCULATIONS ; EXCITED-STATES ; RADIATIVE LIFETIMES ; OPERATORS ; SPECTROSCOPY ; POTENTIALS ; MOLECULE ; ELEMENTS ; SPECTRA
资助项目National Natural Science Foundation of China[NSFC 21173166] ; National Natural Science Foundation of China[NSFC 21203147]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000381778400006
出版者AMER CHEMICAL SOC
资助机构National Natural Science Foundation of China
源URL[http://119.78.100.186/handle/113462/43296]  
专题中国科学院近代物理研究所
通讯作者Suo, Bingbing
作者单位1.Northwest Univ, Inst Modern Phys, Xian 710069, Shaanxi, Peoples R China
2.Shaanxi Key Lab Theoret Phys Frontiers, Xian 710069, Shaanxi, Peoples R China
推荐引用方式
GB/T 7714		 Zou, Wenli,Suo, Bingbing. Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin-Orbit Coupling[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2016,120:6357-6370.
APA Zou, Wenli,&Suo, Bingbing.(2016).Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin-Orbit Coupling.JOURNAL OF PHYSICAL CHEMISTRY A,120,6357-6370.
MLA Zou, Wenli,et al."Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin-Orbit Coupling".JOURNAL OF PHYSICAL CHEMISTRY A 120(2016):6357-6370.

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来源：近代物理研究所

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