Confined quantum systems: spectral properties of the atoms helium and lithium in a power series potential
Confined quantum systems: spectral properties of the atoms helium and lithium in a power series potential
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受限量子系统：幂级数势中原子氦和锂的光谱特性
DOI：
10.1088/0953-4075/36/7/312
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
G. Diercksen
中科院分区：
文献类型：
--
作者：
T. Sako;G. Diercksen
用量子化学组态相互作用(CI)方法，分别采用笛卡尔各向异性高斯基组和量子化学标准笛卡尔高斯基组，研究了不同约束参数(ωx，ωy，ωz)下氦原子和锂原子在各向异性谐振子势能约束下的势能曲线和电子密度分布.在氦原子的情况下，使用了全CI波函数，在锂原子的情况下，使用了多参考CI波函数。对这两个受限量子系统的结果进行了比较：在不同类型的谐振子限制下，观察到了两个原子态的抛物线和非抛物线势能曲线。非抛物线势总是成对出现，一个有双极小值，另一个在极小值有锋利的边缘。它们是由具有相同对称性的能量邻近态相互作用的结果。两个原子态的电子密度分布随原子所在位置的禁闭势的对称性和强度的不同而由球对称形变。具有非抛物线势能曲线的态的电子分布发生强烈的变形，偶尔会出现抛物线形状的曲线节面。
The potential energy curve and the electron density distribution for low-lying electronic states of the helium and lithium atoms confined by an anisotropic harmonic oscillator potential have been studied for different confinement parameters (ωx, ωy, ωz) by using the quantum chemical configuration interaction (CI) method employing a Cartesian anisotropic Gaussian basis set supplemented by a quantum chemical standard Cartesian Gaussian basis set, respectively. In the case of the helium atom full CI wavefunctions have been used, and in the case of the lithium atom multi-reference CI wavefunctions have been employed. The results for the two confined quantum systems are compared to each other: parabolic-and non-parabolic-type potential energy curves are observed for states of both atoms in different type harmonic oscillator confinement. The non-parabolic potentials always appear in pairs, one with a double minimum and the other with a sharp edge at the minimum. They result from the interaction of energetically nearby states of the same symmetry. The electron density distributions of the states of the two atoms show deformation from spherical symmetry according to the symmetry and strength of the confining potential at the position of the atoms. The electron distribution of the states having non-parabolic potential energy curves is strongly deformed and occasionally shows curvilinear nodal planes of parabolic shape.