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Letter

Visualization of Molecular Orbitals and the Related Electron Densities

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Maciej Haranczyk*^† and Maciej Gutowski*^†^‡

Department of Chemistry, University of Gda

sk, Sobieskiego 18, 80-952 Gda

sk, Poland, and Chemistry-School of Engineering and Physical Sciencs, Heriot-Watt University, Edinburgh EH14 4AS, U.K.

J. Chem. Theory Comput., 2008, 4 (5), pp 689–693

DOI: 10.1021/ct800043a

Publication Date (Web): April 5, 2008

* To whom correspondence should be addressed. E-mail: maharan@chem.univ.gda.pl (M.H.); m.gutowski@hw.ac.uk (M.G.).

†

University of Gdask.

‡

Heriot-Watt University.

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 orbitals, and creating cross-sections by selecting a particular part of the orbital limited by pre-defined planes.

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History

Published In Issue May 13, 2008
Article ASAPApril 05, 2008
Received: February 10, 2008

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Letter

Visualization of Molecular Orbitals and the Related Electron Densities

Abstract

Tools

SciFinder Links

History

Recommend & Share

Related Content

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Accelerating Density Functional Calculations with Graphics Processing Unit

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

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