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Three‐dimensional visualization of the first hyperpolarizability tensor
Author(s) -
Tuer Adam,
Krouglov Serguei,
Cisek Richard,
Tokarz Danielle,
Barzda Virginijus
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21694
Subject(s) - hyperpolarizability , second harmonic generation , anisotropy , visualization , tensor (intrinsic definition) , polarization (electrochemistry) , molecule , representation (politics) , materials science , physics , chemistry , optics , computer science , quantum mechanics , mathematics , polarizability , geometry , artificial intelligence , politics , law , political science , laser
With polarization dependent second harmonic generation (SHG) microscopy becoming a more popular method for investigating the structure of biological materials, there is a need to develop tools with which to understand and interpret the observed SHG properties. Quantum mechanical calculations of the hyperpolarizability tensor have become a popular method for understanding the SHG properties of biomolecules. Visualization of the full hyperpolarizability tensor, termed the unit sphere representation, has been developed to provide insight and intuition on the relationship between SHG properties and molecules. A single vector representation is also presented, which approximates the SHG properties of molecules for certain cases, where the anisotropy is negligible. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011