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Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

机译：利用梯度嵌入遗传算法探索小型铅簇的潜在能量表面及其相对效应的充分处理

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摘要

It is a well-known fact that theoretical methodologies play a crucial role to assure an adequate structural assignment of gas-phase clusters. Particularly, in heavy-element containing clusters the inclusion of relativistic effects (scalar and spin-orbit coupling) can significantly affect their chemistry. Therefore, these effects become the keystone on their structural determination. In our work, the way in which relativistic effects were treated, as well as their influence in the process of an adequate identification of lowest-energy isomer (the global minima - "GM" - energy structure), were evaluated in small lead clusters. The potential energy surfaces of small Pb-n (n = 3-10) clusters was explored by means of the gradient embedded genetic algorithm program (GEGA). Subsequently, the most stable isomers were re-optimized incorporating relativistic effects through two different approximations: (i) using relativistic effective core potentials (RECPs) or pseudopotentials, which mimics the scalar and spin-orbit coupling relativistic effects (SR and SO) of the core electrons; and (ii) using relativistic Hamiltonians (with proper all-electron basis sets), like, the zeroth-order regular approximation (ZORA) to the Dirac equation, in which the scalar (SR) and spin-orbit coupling (SOC) relativistic effects were also included. The results evidence that methodologies including SOC effect allow to identify the GM energy structure correctly in all the studied cases. Besides, the GEGA algorithm, using a modest RECP, provides good initial structures that become GM after re-optimization at the SOC level.
机译：众所周知的事实是理论方法起到一种至关重要的作用，以确保气相簇的充分结构分配。特别地，在含有相簇的重量元素中，包含相对论的效应（标量和旋转轨道偶联）可以显着影响它们的化学。因此，这些效果成为其结构测定的梯形石。在我们的作品中，在小型铅簇中评估了处理相对论效应的方法，以及对最低能量异构体的充分识别过程的影响，以及在小型铅簇中评估。通过梯度嵌入遗传算法（GEGA）探索小PB-N（n = 3-10）集群的潜在能量表面。随后，通过两种不同的近似来重新优化掺杂最稳定的异构体：（i）使用相对论的有效核心电位（RECP）或伪能量，其模仿标量和旋转轨道耦合相对论效应（SR等）核心电子; （ii）使用相对论的Hamiltonians（具有适当的全电子基础集），如，Zeroth阶定期近似（Zora）到DIRAC方程，其中标量（SR）和旋转轨道耦合（SOC）相对效应也包括在内。结果证据表明，包括SOC效应的方法允许在所有研究的情况下正确识别GM能量结构。此外，使用适度的RECP的GEGA算法提供了在SOC水平重新优化后成为GM的良好初始结构。

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  • 来源
    《RSC Advances》 |2018年第1期|共8页
  • 作者

    Rabanal-Leon Walter A.; Tiznado William; Osorio Edison; Ferraro Franklin;

  • 作者单位

    Univ Andres Bello Dept Ciencias Quim Fac Ciencias Exactas Ave Republ 498 Santiago Chile;

    Univ Andres Bello Dept Ciencias Quim Fac Ciencias Exactas Ave Republ 498 Santiago Chile;

    Univ Catolica Luis Amigo Dept Ciencias Basicas Transversal 51A 67B 90 Medellin Colombia;

    Univ Catolica Luis Amigo Dept Ciencias Basicas Transversal 51A 67B 90 Medellin Colombia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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