物理化学学报2018，Vol.34Issue(3)：263-269,7.DOI:10.3866/PKU.WHXB201708173
Fukui Functions for the Temporary Anion Resonance States of Be-,Mg-,and Ca-
Fukui Functions for the Temporary Anion Resonance States of Be-, Mg-,and Ca-
摘要
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.关键词
Fukui functions/Density functional theory/Temporary anion states/Resonance states/Complex rotationKey words
Fukui functions/Density functional theory/Temporary anion states/Resonance states/Complex rotation引用本文复制引用
MORRISON Robert C..Fukui Functions for the Temporary Anion Resonance States of Be-,Mg-,and Ca-[J].物理化学学报,2018,34(3):263-269,7.
