Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations

被引：0
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作者：
Silvia Kozáková
Ivan Černušák
机构：
[1] Comenius University,Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences
来源：
Theoretical Chemistry Accounts | 2020年 / 139卷
关键词：
Cadmium iodide; Caesium cadmide; PWR; CASPT2; CCSD(T); Potential energy curves; Spectroscopic properties;
D O I：
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摘要：
Ab initio methods, CASPT2 and CCSD(T), with the large contraction of the ANO-RCC basis set, were used for the calculations of potential energy curves (PECs) of CsI and CsCd. Spin-free PECs for the ground and low-lying excited states of both diatomics were investigated for doublet and quartet Λ–∑ states (22 for CdI and 13 for CsCd). Spin–orbit interaction was calculated using the CASPT2/RASSI method, leading to 6 Ω states of CdI and 8 Ω states of CsCd. Spectroscopic properties for the bound states were calculated from these data-equilibrium distance Re, harmonic frequency ωe, the first anharmonicity ωexe, rotational constant Be, excitation energy Te and dissociation energy De.
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