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首页> 外文期刊>The Journal of Chemical Physics >Gaussian basis sets for highly excited and resonance states of helium
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Gaussian basis sets for highly excited and resonance states of helium

机译:氦的高激发态和共振态的高斯基集

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摘要

A consistent method for optimizing Gaussian primitives for Rydberg and multiply excited helium states is designed. A novel series for the "exponentially tempered Gaussians" is introduced, which is markedly more efficient than the commonly used series of even tempered Gaussians. The optimization is made computationally feasible due to an approximate calculation of excited states using the effective one-electron Hamiltonian that is defined as Fockian from which the redundant Coulomb and exchange terms are dropped. Finally, ExTG5G and ExTG7F Gaussian basis sets are proposed. They enable calculations of the helium spectrum all the way from the ground state up to the (5, 4)_5 ~1S~e and (6, 5)_7 ~1S~e doubly excited resonances, respectively, mostly in the spectroscopic accuracy of 1 cm~(-1).
机译:设计了一种一致的优化Rydberg和多重激发氦态的高斯基元的方法。介绍了一个针对“指数回火的高斯”的新系列,它比常用的均匀回火的高斯系列的效率明显更高。由于使用有效的单电子哈密顿量(定义为Fockian)有效地对激发态进行了近似计算,因此优化在计算上是可行的,多余的库仑和交换项从中被丢弃。最后,提出了ExTG5G和ExTG7F高斯基集。它们使从基态一直到(5,4)_5〜1S〜e和(6,5)_7〜1S〜e双重激发共振的整个氦光谱计算成为可能,主要是通过1厘米〜(-1)

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