Visualization of molecular orbitals and the related electron densities

Maciej Haranczyk, Maciej Gutowski

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

When plotting different orbitals with consistent contour values, one can create illusions about the relative extension of charge distributions. We suggest that the comparison is not biased when plots reproduce the same fraction of the total charge. We have developed an algorithm and software that facilitate this type of visualization. We propose superimposing molecules and associated orbitais, and creating cross-sections by selecting a particular part of the orbital limited by pre-defined planes. © 2008 American Chemical Society.

Original languageEnglish
Pages (from-to)689-693
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume4
Issue number5
DOIs
Publication statusPublished - 13 May 2008

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