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Effective hamiltonian for the molecular binding

机译:有效的哈密尔顿分子结合

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Extended bond-like orbitals are included in molecular-like orbitals, beside the localized atomic-like orbitals, and an effective hamiltoni-an governing the chemical bond is derived; the derivation is based upon the difference between the atomic-and bond-scale lengths. The effective hamiltonian introduces the interaction between the electrons participating in chemical bond and their electronic "holes" in the atomic-like orbitals. A fractional occupancy is established for the bond-like orbitals, which is specific to the chemical bond
机译:除了局部原子状轨道外,分子状轨道中还包括扩展的键状轨道,并产生了控制化学键的有效哈密尔顿。该推导是基于原子尺度和键尺度长度之间的差异。有效的哈密顿量引入了参与化学键的电子与其在原子状轨道中的电子“空穴”之间的相互作用。建立了键状轨道的分数占有率,该占有率特定于化学键

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