Citation: MORRISON Robert C. Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^-[J]. Acta Physico-Chimica Sinica, ;2018, 34(3): 263-269. doi: 10.3866/PKU.WHXB201708173 shu

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

MORRISON Robert C ^,

Department of Chemistry, East Carolina University, Greenville, North Carolina 27858, USA

Corresponding author: MORRISON Robert C, morrisonr@ecu.edu
Received Date: 27 June 2017
Revised Date: 13 August 2017
Accepted Date: 13 August 2017
Available Online: 17 March 2017

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.
- Fukui functions,
- Density functional theory,
- Temporary anion states,
- Resonance states,
- Complex rotation
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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