$α$ -石英的强定域分子轨道
Strongly localised molecular orbitals for $α$-quartz
摘要：
本文提出了一种计算方法，用于构造一组非正交强定域单电子分子轨道（O。达尼利夫湖Kantorovich - physics/0401107）应用于以中间类型的化学键为特征的完美的$α$ -石英晶体。通过应用各种本地化方法来构建的轨道典型的Hartree-Fock轨道计算的一系列有限的分子团簇的大小增加适当的边界条件。计算出的轨道与正则HF解跨越相同的占据Fock空间，但具有反映系统中成键的真实化学性质的优势。几个本地化技术的适用性，以及本地化区域（结构元素）的一些可能的选择进行了详细讨论，该系统。
英文摘要：
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $α$-quartz crystal characterised by an intermediate type of chemical bonding. The orbitals are constructed by applying various localisation methods to canonical Hartree-Fock orbitals calculated for a succession of finite molecular clusters of increased size with appropriate boundary conditions. The calculated orbitals span the same occupied Fock space as the canonical HF solutions, but have an advantage of reflecting the true chemical nature of the bonding in the system. The applicability of several localisation techniques as well as of a number of possible choices of localisation regions (structure elements) are discussed for this system in detail.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
