Vibrating H2(+)((2)Σg(+), JM = 00) ion as a pulsating quantum bubble in the laboratory frame.
Vibrating H2(+)((2)Σg(+), JM = 00) ion as a pulsating quantum bubble in the laboratory frame.
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DOI：
10.1021/jp5017246
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发表时间：
2014-05
期刊：
影响因子：
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通讯作者：
J. Manz;J. F. Pérez-Torres;Yonggang Yang
中科院分区：
文献类型：
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作者：
J. Manz;J. F. Pérez-Torres;Yonggang Yang
在实验室框架下，对量子数为（2）μ g（+），JM = 00的振动H2（+）离子的电子和转动基态的协同核密度、电子密度和通量密度进行了量子动力学模拟.基本理论是使用非相对论和玻恩-奥本海默近似。非旋转离子（JM = 00）的核密度是各向同性的。我们证明了电子密度也是各向同性的，证实了直觉。因此，核和电子通量密度具有径向对称性。它们与相应的密度由径向连续性方程与适当的边界条件。所有四个观测量的时间演化，即，核密度、电子密度和通量密度通过特征快照来说明。作为一个例子，我们考虑了初始条件对应于通过基态H2分子的近共振弱场单光子光电离制备H2（+）的情况，（1）μ g（+），vJM = 000。因此，振动、非旋转的H2（+）离子在实验室框架中表现为脉动量子泡，与分子框架中振动H2+的传统考虑或实验室框架中对齐振动H2（+）的熟悉替代方案截然不同。
We present quantum dynamics simulations of the concerted nuclear and electronic densities and flux densities of the vibrating H2(+) ion with quantum numbers (2)Σg(+), JM = 00 corresponding to the electronic and rotational ground state, in the laboratory frame. The underlying theory is derived using the nonrelativistic and Born–Oppenheimer approximations. It is well-known that the nuclear density of the nonrotating ion (JM = 00) is isotropic. We show that the electronic density is isotropic as well, confirming intuition. As a consequence, the nuclear and electronic flux densities have radial symmetry. They are related to the corresponding densities by radial continuity equations with proper boundary conditions. The time evolutions of all four observables, i.e., the nuclear and electronic densities and flux densities, are illustrated by means of characteristic snapshots. As an example, we consider the scenario with initial condition corresponding to preparation of H2(+) by near-resonant weak field one-photon-photoionization of the H2 molecule in its ground state, (1)Σg(+), vJM = 000. Accordingly, the vibrating, nonrotating H2(+) ion appears as pulsating quantum bubble in the laboratory frame, quite different from traditional considerations of vibrating H2+ in the molecular frame, or of the familiar alternative scenario of aligned vibrating H2(+) in the laboratory frame.