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首页> 外文期刊>International Journal of Quantum Chemistry >Static and dynamic dipole polarizabilities and electron density at origin: Ground and excited states of hydrogen atom confined in multiwalled fullerenes
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Static and dynamic dipole polarizabilities and electron density at origin: Ground and excited states of hydrogen atom confined in multiwalled fullerenes

机译：静态和动态偶极子极化率和原始电子密度：局限在多壁富勒烯中的氢原子的基态和激发态

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摘要

We report accurate computations of static and dynamic dipole polarizabilities for the ground and excited states of hydrogen atom confined at the center of either a single and/or multiwalled fullerene cage, using the Galerkin variational method developed on a B-spline basis set. The results obtained in the cage-free case are in good agreement with other numerical techniques such as the mapped Fourier grid method. It is shown that the addition of new walls does not modify the polarizability of the ground state, but changes significantly those of the excited states. A condition on the ratio of the scaled second derivative of density to the scaled density evaluated at the nuclear position is tested in case of the cage confined atoms for the first time, and the significance of such numerical results are discussed.
机译：我们报告了使用在B样条基础上发展的Galerkin变分方法，对单个和/或多壁富勒烯笼子中心的氢原子的基态和激发态的静态和动态偶极极化率进行了精确计算。在无笼情况下获得的结果与其他数值技术（例如映射傅里叶网格方法）非常吻合。结果表明，增加新壁不会改变基态的极化率，但会显着改变激发态的极化率。首次测试了笼型约束原子的情况下，对比例密度的比例二阶导数与在核位置评估的比例密度的比的条件进行了测试，并讨论了这种数值结果的意义。

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