Maximal probability domains in linear molecules

Abstract:

Regions of space are defined to maximize the probability to find a given number of electrons within. Their chemical significance and their relationship to the electron localization function (ELF) are explored by analyzing the results for a few linear molecules: LiH, BH, N2, CO, CS, C 2H2, and C4H2. © 2005 Wiley Periodicals, Inc.

Año de publicación:

2005

Keywords:

• Linear molecules; electron localization function (ELF)
• Maximal probability domains

Fuente:

scopus