Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He-2@C20H20 Case Study

Cerpa E; Krapp A; Flores-Moreno R; Donald KJ; Merino G

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Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He-2@C20H20 Case Study

机译：内表面约束对He原子之间电子相互作用的影响：He-2 @ C20H20的案例研究

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The electronic interaction between confined pairs of He atoms in the C20H20 dodecahedrane cage is analyzed. The He-He distance is only 1.265 angstrom, a separation that is less than half the He-He distance in the free He dimer. The energy difference between the possible isomers is negligible (less than 0.15 kcal mol(-1)), illustrating that there is a nearly free precession movement of the He-2 fragment around its midpoint in the cage. We consider that a study of inclusion complexes, such as the case we have selected and other systems that involve artificially compressed molecular fragments, are useful reference points in testing and extending our understanding of the bonding capabilities of otherwise unreactive or unstable species. A key observation about bonding that emerges uniquely from endohedral (confinement) complexes is that a short internuclear separation does not necessarily imply the existence of a chemical bond.

机译：分析了C20H20十二面体笼中He原子的约束对之间的电子相互作用。 He-He距离仅为1.265埃，该距离小于自由He二聚体中He-He距离的一半。可能的异构体之间的能量差可忽略不计（小于0.15 kcal mol（-1）），说明He-2片段在笼中围绕其中点几乎没有进动。我们认为，对包含物复合物的研究（例如我们选择的情况以及涉及人工压缩分子片段的其他系统），对于测试和扩展我们对否则为非反应性或不稳定物质的键合能力的理解是有用的参考点。关于键合的一个关键观察结果是从内面（约束）复合物中唯一出现的是，短的核间分离并不一定意味着存在化学键。

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《Chemistry: A European journal》 |2009年第8期|共6页
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Cerpa E; Krapp A; Flores-Moreno R; Donald KJ; Merino G;
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正文语种 eng
中图分类化学;
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Bader theory; bond theory; density functional calculations; endohedral confinement; energy decomposition analysis; MOLECULAR-INTERACTIONS; CORRELATION-ENERGY; CHEMICAL-BOND; HELIUM DIMER; NORMAL-STATE; BASIS-SETS; DENSITY; APPROXIMATION; DODECAHEDRANE; CHEMISTRY;

机译：Bader理论;键合理论;密度泛函计算;内嵌约束;能量分解分析;分子相互作用;相关能量;化学键;氦二聚体;正常态;基组;密度;逼近;十二面体;化学;

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1. Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He-2@C20H20 Case Study [J] . Cerpa E, Krapp A, Flores-Moreno R, Chemistry: A European journal . 2009,第8期

机译：内表面约束对He原子之间电子相互作用的影响：He-2 @ C20H20的案例研究
2. DFT Study of structural and electronic properties of endohedral complexes of group v atoms with C_(60) [J] . Pahuja A., Srivastava S. International Journal of Modern Physics, B. Condensed Matter Physics, Statistical Physics, Applied Physics . 2013,第26期

机译：DFT研究含C_（60）的v组原子的内嵌复合物的结构和电子性质
3. Confinement effects on the electronic structure of M-shell atoms: A study with explicitly correlated wave functions [J] . Alvez Francisco J. G., Buendia Enrique, Sarsa Antonio International Journal of Quantum Chemistry . 2017,第19期

机译：关于M壳原子的电子结构的限制效应：明确相关波函数的研究
4. Study of electronic structures of MoX2 (X = S, Se, Te): Arguments for interactions of molybdenum atoms in layers [C] . Fedorov V.E., Mirzaeva I.V., Kozlova S.G., MIPRO, 2012 Proceedings of the 35th International Convention . 2012

机译：MoX2（X = S，Se，Te）的电子结构研究：层中钼原子相互作用的争论
5. First -principles study of the interaction between atoms, small molecules and carbon nanotubes: Electronic and catalytic properties [D] . Chen, Li 2008

机译：首先 - 蛋白研究原子，小分子和碳纳米管之间的相互作用：电子和催化性能
6. The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers [O] . G. Raggi, E. Besley, A. J. Stace -1

机译：内氢Ca @ C60H4异构体中金属原子运动过程中氢原子添加对电荷转换的影响
7. Attosecond time delay in the photoionization of endohedral atoms A@C$_{60}$: A new probe of confinement resonances [O] . Deshmukh, P. C., Mandal, A., Saha, S., 2014

机译：在内嵌原子的光电离中的阿秒时间延迟 a @ C $ _ {60} $：对限制共振的新探索
8. Study of Configuration Interactions of Atoms of Several Incomplete Electronic Layers. Application and Identification of kappa alpha Satellites in Light Atoms . Etude de Linteraction de Configurations Dans des Atomes a Plusieurs Couches Electroniques Incompletes. Application a Lidentification des Satellites kappa alpha Dans les Atomes Legers [R] . Sureau, A. 1970

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Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He-2@C20H20 Case Study

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