Valence Orbital Electron Momentum Spectroscopy For N2O
Valence Orbital Electron Momentum Spectroscopy For N2O
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DOI：
10.1021/jp0031909
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发表时间：
2001-01
影响因子：
2.9
通讯作者：
Feng Wang;M. Brunger;F. Larkins
中科院分区：
文献类型：
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作者：
Feng Wang;M. Brunger;F. Larkins
使用从头算直接多构型自洽场（MCSCF）方法和密度泛函理论方法在构型空间中研究了一氧化二氮基电子态（X1Σ+）的价轨道，该方法也应用了广义梯度近似。然后使用狄拉克傅里叶变换将分子的构型空间价波函数转换为动量空间。本文使用平面波脉冲近似计算价分子轨道（MO）的微分截面（即动量分布（MD））。这些 MD 与现有实验表现出极好的定性一致性，明显优于以前的任何理论计算。我们的 MCSCF 计算结果还提供了每个组成原子轨道对价分子轨道的贡献的详细信息。这为对称性和形状（动量分布作为一个函数）提供了坚实的理论解释。
Valence orbitals of the ground electronic state of nitrous oxide (X1Σ+) have been studied in configuration space using an ab initio direct multiconfiguration self-consistent field (MCSCF) method and a density functional theory method, which also applied the generalized gradient approximation. The configuration space valence wave functions of the molecule were then transformed to momentum space using the Dirac−Fourier transform. The differential cross sections (i.e., momentum distributions (MDs)) of the valence molecular orbitals (MOs) are calculated in this work using the plane wave impulse approximation. These MDs exhibit excellent qualitative agreement with the available experiments, clearly superior to any previous theoretical calculations. The results from our MCSCF calculations also provide details of the contributions from each of the component atomic orbitals to the valence molecular orbitals. This provides a solid theoretical interpretation for the symmetry and shape (momentum distribution as a fu...