物理化学学报 >> 2018, Vol. 34 >> Issue (3): 263-269.doi: 10.3866/PKU.WHXB201708173

所属专题: 密度泛函理论中的化学概念特刊

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Fukui Functions for the Temporary Anion Resonance States of Be-, Mg-, and Ca-

MORRISON Robert C*()   

  • 收稿日期:2017-06-27 发布日期:2017-12-18
  • 通讯作者: MORRISON Robert C E-mail:morrisonr@ecu.edu

Fukui Functions for the Temporary Anion Resonance States of Be-, Mg-, and Ca-

Robert C MORRISON*()   

  • Received:2017-06-27 Published:2017-12-18
  • Contact: Robert C MORRISON E-mail:morrisonr@ecu.edu

摘要:

In this work, the Fukui functions of the two 2P resonance states of Be-, a 2P resonance state of Mg-, and a 2D resonance state of Ca- have been determined. The trajectories of these resonance states, in conjunction with the complex rotation of the Hamiltonian, were used to determine their wave functions. The electron densities, Fukui functions, and values of the hyper-radius < r2 > were computed from these wave functions. The Fukui functions have negative regions in the valence shell in addition to the inner shell regions, indicating screening effects of the outer temporary electron. Selected configuration interactions with up to quadruple excitations were used along the trajectories and for computing the final wave function. Based on this data, the densities, Fukui functions, and < r2 > were calculated.

关键词: Fukui functions, Density functional theory, Temporary anion states, Resonance states, Complex rotation

Abstract:

In this work, the Fukui functions of the two 2P resonance states of Be-, a 2P resonance state of Mg-, and a 2D resonance state of Ca- have been determined. The trajectories of these resonance states, in conjunction with the complex rotation of the Hamiltonian, were used to determine their wave functions. The electron densities, Fukui functions, and values of the hyper-radius < r2 > were computed from these wave functions. The Fukui functions have negative regions in the valence shell in addition to the inner shell regions, indicating screening effects of the outer temporary electron. Selected configuration interactions with up to quadruple excitations were used along the trajectories and for computing the final wave function. Based on this data, the densities, Fukui functions, and < r2 > were calculated.

Key words: Fukui functions, Density functional theory, Temporary anion states, Resonance states, Complex rotation