A simple geometrical path towards hybrid orbitals

Materials Research

Denis Rafael Nacbar¹  Allan Victor Ribeiro²  Alexys Bruno-Alfonso² 

[1] Instituto Federal de São Paulo;Universidade Estadual Paulista;

关键词: hybrid orbitals;    localization;    Wannier functions;   

DOI  :  10.1590/1516-1439.291014

来源: DOAJ

【 摘 要 】

It is shown that the standard sp n hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that maximally localized Wannier functions of crystalline materials may resemble hybrid orbitals is discussed.

【 授权许可】

Unknown