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Proceedings Paper

Crystal shape calculations of NLO organic materials
Author(s): Tatiana V. Timofeeva; V. I. Shil'nikov; Ronald D. Clark
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Paper 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.

Paper Details

Date Published: 7 July 1997
PDF: 5 pages
Proc. SPIE 3123, Materials Research in Low Gravity, (7 July 1997); doi: 10.1117/12.277718
Show Author Affiliations
Tatiana V. Timofeeva, New Mexico Highlands Univ. (United States)
V. I. Shil'nikov, New Mexico Highlands Univ. (United States)
Ronald D. Clark, New Mexico Highlands Univ. (United States)

Published in SPIE Proceedings Vol. 3123:
Materials Research in Low Gravity
Narayanan Ramachandran, Editor(s)

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