V2EX localized orbital

Localized Orbital

Definition / 释义

localized orbital(局域轨道):在量子化学或固体物理中,指主要分布在某一特定原子、键或空间局部区域的电子轨道(或轨道表示),与跨多个原子扩展分布的 delocalized orbital(离域轨道) 相对。常用于描述键合电子对、孤对电子,或用于把分子轨道转换成更“化学直观”的形式。

Pronunciation / 发音

/loklazd rbtl/

Examples / 例句

A localized orbital can represent a lone pair on oxygen.
局域轨道可以用来表示氧原子上的一对孤对电子。

After applying a localization procedure, the localized orbitals align closely with the molecule’s chemical bonds, making the bonding picture easier to interpret.
在进行轨道局域化处理后,得到的局域轨道会与分子的化学键分布更一致,从而使成键图像更容易解释。

Etymology / 词源

localized 来自 local(局部的、当地的)+ -ize(使……化)+ -ed(过去分词),字面义为“被局部化的”。orbital 源自拉丁语 orbita(轨道、轨迹),在科学语境中指电子的“轨道/轨道函数”。合起来即“被限制在局部区域的电子轨道”。

Related Words / 相关词

Literary Works / 文学与作品

  • Szabo & Ostlund, Modern Quantum Chemistry(讨论分子轨道与轨道局域化思想的经典教材)
  • Atkins & Friedman, Molecular Quantum Mechanics(涉及轨道表述与化学键解释框架)
  • Levine, Quantum Chemistry(常以局域/离域对比帮助理解成键)
  • S. F. Boys (1960), “Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another”(提出著名的 Boys 局域化方法,常被引用来获得 localized orbitals)
  • Marzari & Vanderbilt (1997), “Maximally localized generalized Wannier functions…”(固体物理中“最大局域化”轨道/函数的重要工作)
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