Na2 Vibrating in the Double-Well Potential of State 2 1Σu+ (JM = 00): A Pulsating "Quantum Bubble" with Antagonistic Electronic Flux.
Na2 Vibrating in the Double-Well Potential of State 2 1Σu+ (JM = 00): A Pulsating "Quantum Bubble" with Antagonistic Electronic Flux.
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Na2 在 2â1Σu 态双阱势 (JM = 00) 中振动：具有对抗电子通量的脉动“量子气泡”
DOI：
10.1021/acs.jpca.7b11732
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Y. Yang
中科院分区：
文献类型：
--
作者：
D. J. Diestler;D. Jia;J. Manz;Y. Yang
本文提出了与多电子非旋转均质双原子分子（或离子）在电子态2S +1 μ g，u+（JM= 00）中的振动和离解有关的电子和核的协同通量密度理论。电子布居密度、核几率密度和核通量密度都是各向同性的。巴斯定理，在这个问题上提出，表明电子通量密度（EFD）也是各向同性的。因此，演化的系统看起来就像一个脉动的或爆炸的“量子泡沫”。将该理论应用于Na ~（2+）在21 μ ~+（JM= 00）激发态的双最小势中的振动，发现EFD由两个相互对抗的分量组成。一种是由基本上与原子核相干流动的电子产生的。另一个方向相反（即，对抗性）且更强烈，是由于当原子核穿过内势阱和外势威尔斯之间的势垒时，电子结构从“里德伯”型转变为“离子”型。EFD的这种“跃迁”分量随着原子核越过势垒而急剧上升和福尔斯下降。
The theory of concerted electronic and nuclear flux densities associated with the vibration and dissociation of a multielectron nonrotating homonuclear diatomic molecule (or ion) in an electronic state2S+1Σg,u+(JM= 00) is presented. The electronic population density, nuclear probability density, and nuclear flux density are isotropic. A theorem of Barth, presented in this issue, shows that the electronic flux density (EFD) is also isotropic. Hence, the evolving system appears as a pulsating, or exploding, “quantum bubble”. Application of the theory to Na2vibrating in the double-minimum potential of the 21Σu+(JM= 00) excited state reveals that the EFD consists of two antagonistic components. One arises from electrons that flow essentially coherently with the nuclei. The other, which is oppositely directed (i.e., antagonistic) and more intense, is due to the transition in electronic structure from “Rydberg” to “ionic” type as the nuclei traverse the potential barrier between inner and outer potential wells. This “transition” component of the EFD rises and falls sharply as the nuclei cross the barrier.