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

作     者：MORRISON Robert C. MORRISON Robert C

作者机构：Department of ChemistryEast Carolina University 

出 版 物：《物理化学学报》 (Acta Physico-Chimica Sinica)

年 卷 期：2018年第34卷第3期

页      面：263-269页

核心收录：

学科分类：07[理学] 

主　　题：Fukui functions Density functional theory Temporary anion states Resonance states Complex rotation 

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 *** trajectories of these resonance states,in conjunction with the complex rotation of the Hamiltonian,were used to determine their wave *** electron densities,Fukui functions,and values of the hyper-radiuswere computed from these wave *** Fukui functions have negative regions in the valence shell in addition to the inner shell regions,indicating screening effects of the outer temporary *** configuration interactions with up to quadruple excitations were used along the trajectories and for computing the final wave *** on this data,the densities,Fukui functions,andwere calculated.