Citation: CAO Zhan-Li, WANG Zhi-Fan, YANG Ming-Li, WANG Fan. Theory Studies on Low-Lying States of Lead Chalcogenide Cations[J]. Acta Physico-Chimica Sinica, ;2014, 30(3): 431-438. doi: 10.3866/PKU.WHXB201401023 shu

Theory Studies on Low-Lying States of Lead Chalcogenide Cations

1.
1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China;
2 College of Chemistry, Sichuan University, Chengdu 610065, P. R. China

Received Date: 2 December 2013
Available Online: 2 January 2014
Fund Project: 国家自然科学基金(21273155)资助项目 (21273155)

In this work, we investigate the low-lying states of PbS, PbSe, and PbTe cations based on a recently developed equation-of-motion coupled-cluster approach for ionization potentials (EOMIP-CC) with spin-orbit coupling (SOC) at the CCSD level. Equilibrium bond lengths, harmonic frequencies as well as vertical and adiabatic ionization energies are calculated with EOMIP-SOC-CCSD and reasonable agreement with available experimental data is achieved. The contribution of triples is estimated by comparing results at the CCSD(T) level with those from EOMIP-CCSD when SOC is neglected. Better agreement with experimental data can be obtained if the contribution of triples is included. According to our results, the splitting between ²Π state is larger in PbTe⁺ than that in PbS⁺ and PbSe⁺, while coupling between ²Π_1/2 and ²Σ_1/2 owing to SOC is more significant in PbS⁺ and PbSe⁺. This is because the energy difference between ²Π and ²Σ⁺ states of PbTe⁺ is larger than that in PbS⁺ and PbSe⁺ and the SOC matrix element between ²Π_1/2 and ²Σ_1/2 states in PbTe⁺ is only half those in PbS⁺ and PbSe⁺. The present work presents new estimates on properties of these low-lying states and could serve as new references for future experiments.
- Spin-orbit coupling,
- Equation-of-motion coupled-cluster approach,
- Ionization energy,
- Lead chalcogenide
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