期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 6, 页码 1128-1134出版社
WILEY
DOI: 10.1002/jcc.21694
关键词
second harmonic generation; hyperpolarizability tensor; nonlinear optics; optical properties of molecules; Hartree-Fock calculations
资金
- 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
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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