Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 32, Issue 6, Pages 1128-1134Publisher
WILEY
DOI: 10.1002/jcc.21694
Keywords
second harmonic generation; hyperpolarizability tensor; nonlinear optics; optical properties of molecules; Hartree-Fock calculations
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Funding
- Natural Sciences and Engineering Research Council of Canada
- Ontario Centres of Excellence
- SciNet
- Canada Foundation for Innovation under Compute Canada
- Government of Ontario
- Ontario Research Fund - Research Excellence
- University of Toronto
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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. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 1128-1134, 2011
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