线性组合系数的连续近似:探索一个被忽视的概念

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-11-01 DOI:10.1016/j.comptc.2024.114948
Pedro Oliveira Mariz de Carvalho, Rogério Custodio
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引用次数: 0

摘要

为精确描述原子轨道,介绍了一种使用高斯型基函数积分变换(GTO)结合连续和分析权函数的替代方法。利用变异准则对这些权函数的函数形式进行了优化,使原子、元素周期表第三周期以内的一价离子和 H2 分子的能量计算达到了 μHartree 级精度。然而,硫和氯等较重的原子的误差有所增加,这表明需要进一步完善权重函数。这种方法提高了电子结构计算的准确性,为从离散基集推导单电子波函数提供了一种严格的替代方法,反之亦然,可用于原子和分子。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Continuous approximation for linear combination coefficients: Exploring a neglected concept
An alternative approach is introduced for accurately describe atomic orbitals using an integral transform of Gaussian-type basis functions (GTO) combined with continuous and analytical weight functions. The functional form of these weight functions was optimized using the variational criterion, achieving μHartree-level precision in energy calculations for atoms, monovalent ions up to the third period of the periodic table, and the H2 molecule. However, errors increased for heavier atoms, such as sulfur and chlorine, indicating the need for further refinement of the weight functions. This approach enhances the accuracy of electronic structure calculations, offering a rigorous alternative for deriving one-electron wave functions from discrete basis sets and vice-versa for atoms and molecules.
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来源期刊
CiteScore
4.20
自引率
10.70%
发文量
331
审稿时长
31 days
期刊介绍: Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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