AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations,International Journal of Quantum Chemistry

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AuSi molecule revisited: IOTC/CASSCF/CASPT2 calculations
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-10-14 , DOI: 10.1002/qua.26502
Maria Barysz ₁ , Ivan Černušák ₂ , Vladimir Kellö ₂ , Pavel Neogrády ₂

Affiliation

The results of theoretical calculations for the ground and low‐lying excited states of the AuSi molecule are presented. Calculations were carried out using the spin‐free relativistic infinite‐order two‐component (IOTC) Hamiltonian in conjunction with the multistate CASPT2 method. For comparison, the ground state was also calculated using the IOTC‐CCSD(T) method. The spin‐orbit coupling is introduced via the restricted active space state interaction method with the use of the atomic mean‐field SO integrals. The results are compared with the available experimental and theoretical results. The spectroscopic parameters derived from the potential energy curves are presented. The results obtained suggest that the experimental data should be reconsidered.

中文翻译：

重新研究AuSi分子：IOTC / CASSCF / CASPT2计算

给出了AuSi分子基态和低激发态的理论计算结果。使用无自旋相对论无限阶两分量（IOTC）哈密顿量和多状态CASPT2方法进行了计算。为了进行比较，还使用IOTC-CCSD（T）方法计算了基态。自旋轨道耦合是通过使用原子平均场SO积分通过受限的活动空间状态相互作用方法引入的。将结果与可用的实验和理论结果进行比较。提出了从势能曲线得出的光谱参数。获得的结果表明应重新考虑实验数据。

更新日期：2020-10-14

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