Crystal shape calculations of NLO organic materials

Tatiana V. Timofeeva; V. I. Shil'nikov; Ronald D. Clark

doi:10.1117/12.277718

7 July 1997 Crystal shape calculations of NLO organic materials

Tatiana V. Timofeeva, V. I. Shil'nikov, Ronald D. Clark

Proceedings Volume 3123, Materials Research in Low Gravity; (1997) https://doi.org/10.1117/12.277718
Event: Optical Science, Engineering and Instrumentation '97, 1997, San Diego, CA, United States

Abstract

A program for crystal shape calculation on the basis of experimental data on molecular crystal structure was elaborated. The atom-atom potential method was used to calculate intermolecular energy, energy of molecular layers, attachment energy, and relative rates of crystal faces growth. Using this program the crystal shape of the well known NLO compound DIVA was calculated. The prospects for further development of prediction of NLO properties on the basis of known crystal structure by combination crystal hyperpolarizability and crystal shape calculations are discussed.

Citation Download Citation

Tatiana V. Timofeeva, V. I. Shil'nikov, and Ronald D. Clark "Crystal shape calculations of NLO organic materials", Proc. SPIE 3123, Materials Research in Low Gravity, (7 July 1997); https://doi.org/10.1117/12.277718

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