Confined quantum systems: structure of the electronic ground state and of the three lowest excited electronic 1Σ+g states of the lithium molecule
Confined quantum systems: structure of the electronic ground state and of the three lowest excited electronic 1Σ+g states of the lithium molecule
复制标题
受限量子系统：锂分子的电子基态和三个最低激发电子 1Σ+g 态的结构
DOI：
10.1088/0953-4075/37/5/012
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发表时间：
2004
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;I. Černušák;G. Diercksen
采用量子化学构型相互作用（CI）方法，采用量子化学标准笛卡尔高斯基组辅以笛卡尔各向异性高斯基组和多参考 CI 波函数，研究了不同约束强度 ω 下受各向异性谐振子势限制的锂分子的电子结构。显示所选限制参数的电子基态和三个最低激发电子 1Σ+g 态的势能曲线。由于封锁，观察到了几个避免过境的地方。它们的位置取决于限制参数的强度，并且通常可以为限制量子系统的化学反应开辟新的途径。显示所选电子状态以及未约束和约束锂分子的键距的电子密度分布。与未受限制的分子相比，受限制的锂分子的电子密度被显着压缩。
The electronic structure of the lithium molecule confined by an anisotropic harmonic oscillator potential has been studied for different confinement strength ω by using the quantum chemical configuration interaction (CI) method employing a quantum chemical standard Cartesian Gaussian basis set supplemented by a Cartesian anisotropic Gaussian basis set and a multi-reference CI wavefunction. Potential energy curves of the electronic ground state and of the three lowest excited electronic 1Σ+g states are displayed for selected confinement parameters. Several avoided crossings are observed as a result of the confinement. Their position depends on the strength of the confinement parameters and may, in general, open new pathways for chemical reactions of confined quantum systems. Electron density distributions are displayed for selected electronic states and bond distances of the unconfined and the confined lithium molecule. The electron density of the confined lithium molecule is significantly squeezed compared to that of the unconfined molecule.