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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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Understanding the stability of equilibrium configurations is a fundamental part of mechanical engineering. In any system, there are three distinct types of equilibrium: stable, neutral, and unstable.
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First Law: Particles in Two-dimensional Equilibrium01:18

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Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
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变量主动空间选择与多配置对密度函数理论

Daniel S King1, Donald G Truhlar2, Laura Gagliardi3

  • 1Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

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概括
此摘要是机器生成的。

我们开发了一种离散变量选择 (DVS) 方法,用于在电子结构计算中选择活性轨道. 这种DVS-tPBE方法准确地模拟了复杂的分子状态,提高了计算化学的准确性.

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科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 电子结构理论 电子结构理论

背景情况:

  • 为强烈相关的电子状态选择活跃轨道是具有挑战性和分子依赖的.
  • 现有的方法在自动化活动空间选择方面缺乏普遍适用性.
  • 准确的电子状态建模对于理解分子性质至关重要.

研究的目的:

  • 引入和验证一种新的离散变量选择 (DVS) 方法,用于自动化的活跃空间选择.
  • 为了评估DVS的有效性,使用不同的能量函数来选择试验波函数.
  • 应用优化的DVS方法来模拟有机和无机分子中的垂直激发.

主要方法:

  • 从系统构建的活跃空间生成多个试验波函数.
  • 在多重配置对密度函数理论 (MC-PDFT) 中使用来自翻译PBE (tPBE) 函数的能量在波函数之间采用变化选择.
  • 从QUESTDB数据库中应用DVS-tPBE方法对207个中小分子的垂直激发.

主要成果:

  • 在密度矩阵重规范化组 (DMRG) 或完全活跃空间自相一致场 (CASSCF) 能量下,DVS被证明是无效的.
  • DVS-tPBE表现出良好的性能,使用混合MC-PDFT进行垂直激发,平均无标记误差为0.17 eV.
  • 该DVS-tPBE方法实现了基准准确度,而不过弱活跃空间或需要进一步的轨道优化.

结论:

  • 离散变量选择 (DVS) 方法,特别是DVS-tPBE,为主动空间选择提供了一种强大而有效的方法.
  • 这种方法准确地模拟了状态平均的DMRG波函数,并与以前的SA-CASSCF结果进行了有利的比较.
  • DVS-tPBE推进了自动化的活性空间选择,增强了计算化学中强烈相关的电子状态的建模.