Visualizing Complex-Valued Molecular Orbitals

Al-Saadon Rachael; Shiozaki Tom; Knizia Gerald

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Visualizing Complex-Valued Molecular Orbitals

机译：可视化复合分子轨道

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We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the molecular orbitals for systems with spin-orbit couplings, external magnetic fields, and complex absorbing potentials. Our work has not only created visually attractive pictures but also clearly demonstrated that the phases of the complex-valued molecular orbitals carry rich chemical and physical information on the system, which has often been unnoticed or overlooked.

机译：我们举报了一个程序的实施，用于可视化复合分子轨道。使用标准颜色轮对轨道相位信息编码在三角形网格的每个顶点上。使用该程序，我们可视化具有旋转轨道耦合，外部磁场和复杂吸收电位的系统的分子轨道。我们的作品不仅创建了视觉上有吸引力的照片，而且还清楚地表明，复合值分子轨道的阶段携带富含化学和物理信息的系统，该系统经常被忽视或忽视。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2019年第14期|共6页
作者
Al-Saadon Rachael; Shiozaki Tom; Knizia Gerald;
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作者单位

Northwestern Univ Dept Chem 2145 Sheridan Rd Evanston IL 60208 USA;

Northwestern Univ Dept Chem 2145 Sheridan Rd Evanston IL 60208 USA;

Penn State Univ Dept Chem 401A Chem Bldg University Pk PA 16802 USA;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Visualizing Complex-Valued Molecular Orbitals [J] . Al-Saadon Rachael, Shiozaki Tom, Knizia Gerald The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2019,第14期

机译：可视化复合分子轨道
2. Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations [J] . Sona Saitou, Jun Iijima, Mayu Fujimoto, Chem-Bio Informatics Journal . 2018,第2016期

机译：TensorFlow在识别碎片分子轨道（FMO）计算的可视化结果中的应用
3. Direct visualization of diffuse unoccupied molecular orbitals at a rubrene/graphite interface [J] . Yamada Takashi, Kinoshita Mariko, Araragi Kento, Physical chemistry chemical physics: PCCP . 2018,第25期

机译：在Rubrene /石墨界面上直接可视化扩散未占分子轨道
4. Visualization of molecular orbital metamorphosis according to interactive molecular skeletal transformation [C] . Takatoshi NAKA, Mamoru ENDO, Masashi YAMADA, International Conference on Virtual Systems and Multimedia(VSMM2004); 20041117-19; Ogaki City(JP) . 2004

机译：根据相互作用的分子骨架转化可视化分子轨道变态
5. PART I. THEORETICAL TRANSITION-PROBABILITIES FOR THE (2P ODD-PI-ORBITAL)-(1S EVEN-SIGMA-ORBITAL) AND (2P ODD-PI-ORBITAL)-(3D EVEN-SIGMA-ORBITAL) TRANSITION IN SINGLY POSITIVEMOLECULAR HYDROGEN ION. PART II. POSSIBLE SINGLY POSITIVE MOLECULAR HYDROGEN ION ULTRAVIOLET EMISSION-SPECTRUM FROM JUPITER. [D] . WU, FUN-MIN -1

机译：第一部分。单正分子氢离子在（2P奇数-π-轨道）-（1S偶数-西格玛轨道）和（2P奇数-π-轨道）-（3D偶数-西格玛轨道）的理论跃迁几率。第二部分JUPITER可能的单正分子氢离子紫外线发射光谱。
6. Phase Ambiguity Correction and Visualization Techniques for Complex-Valued ICA of Group fMRI Data [O] . Pedro A. Rodriguez, Vince D. Calhoun, Tülay Adalı -1

机译：FMRI数据组复数ICA的相模糊校正和可视化技术
7. Visualizing Complex-Valued Molecular Orbitals [O] . Rachael Al-Saadon, Toru Shiozaki, Gerald Knizia 2019

机译：可视化复合分子轨道

Visualizing Complex-Valued Molecular Orbitals

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