Dissociation of a Zn₃O₃ ring has been theoretically studied in the present work. For this, the complete active space self-consistent field (CASSCF) method in many-body perturbation simulation has been performed. Scan between two atoms from 1.4 Å to 2.5 Å was taken for analyzing active and CASSCF energies with total system energy. This work reveals the theoretical behavior in an absorption corresponding to the first excited singlet and triplet states concerning the dissociation of the ring. The excited states reporting the changes and the change in the gap between them as an effect of breaking the shield type ring.

中文翻译：

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用CASSCF从Zn ₃ O ₃团簇中解离ZnO环

Zn ₃ O ₃环的离解已在本工作中进行了理论研究。为此，已经执行了多体摄动仿真中的完整主动空间自洽场（CASSCF）方法。在1.4到2.5的两个原子之间进行扫描，以分析有功和CASSCF能量以及整个系统的能量。这项工作揭示了在与环的解离有关的第一激发单重态和三重态的吸收中的理论行为。激发态报告了这种变化以及它们之间的间隙变化，这是打破屏蔽型环的结果。