首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Computation and interpretation of molecular Omega intracules
Authors:Crittenden Deborah L  Gill Peter M W
Institution:Research School of Chemistry, Australian National University, Australian Capital Territory 0200, Australia.
Abstract:The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号