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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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时间依赖的多配置的短距离密度函数理论与一般化的价值键波函数.

Michał Hapka1, Hans Jørgen Aa Jensen2

  • 1Faculty of Chemistry, University of Warsaw, ul. L. Pasteura 1, 02-093 Warsaw, Poland.

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概括
此摘要是机器生成的。

我们介绍了依赖时间的通用价值键范围分离密度函数理论 (TD-GVB-srDFT),用于精确计算分子性质. 这种方法增强了激发能量和旋转-旋转合常量,为现有的计算模型提供了强大的替代方案.

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科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 理论化学 理论化学

背景情况:

  • 精确计算分子性质在化学中至关重要.
  • 像GVB-PP这样的现有方法在捕获动态相关性方面存在局限性.
  • 范围分离密度函数理论提供了一种包含动态相关性的方法.

研究的目的:

  • 介绍TD-GVB-srDFT的理论和实施.
  • 为了对TD-GVB-srDFT进行激发能和旋转合常数的基准测试.
  • 将TD-GVB-srDFT与其他理论方法进行比较.

主要方法:

  • 时间依赖的多配置范围分离密度函数理论 (TD-GVB-srDFT).
  • 一般化的价值键完美配对 (GVB-PP) 波函数.
  • 波函数优化和线性响应的直接赫西安技术.
  • 库伦电位的范围分离.
  • 对于三重激发的通用塔姆-丹科夫近似 (gTDA).

主要成果:

  • 与GVB-PP相比,TD-GVB-srDFT显著提高了激发能量.
  • 激发能量的精度与CAS-srDFT (平均绝对偏差为0.2 eV) 相似.
  • GVB-srDFT准确地计算了有机分子的自旋-自旋合常量.
  • 无论是GVB-srDFT还是CAS-srDFT都准确地复制了具有gTDA的过渡金属复合体中的金属合.

结论:

  • TD-GVB-srDFT为电子结构计算提供了一种计算效率高,准确的方法.
  • 该方法在基础的GVB-PP模型中提供了显著的改进.
  • TD-GVB-srDFT是研究分子特性的一个有前途的工具,特别是在具有显著动态相关性的情况下.