CRCU

Chemical Research in Chinese Universities ›› 1997, Vol. 13 ›› Issue (1): 49-58.

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A Theoretical Study of Nonlinear Second Order Optical Properties of Substituted Silanes

FENG Ji-kang, WANG Hai-chuan, WEI Jia-you, XIAO Chang-yong, XU Wen-guo, SUN Chia-chung   

  1. Department of Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1996-05-20 Online:1997-01-24 Published:2011-08-17
  • Supported by:

    Suppo rted by t he Nat ional Natura l Science Foundation o f China,the U niver sity Docto ral Subject Fo undation of China,the Nat ional Key L abo r ator y o f T heor etical and Computational Chemist ry of Jilin U niver sity and the K ey L abor ato ry for Supr amolecular Structur e and Spectr a o f Jilin U niver sity.

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Abstract: On the basis of ZINDO method and according to the sum-over-states(SOS) expression, the program is devised for the calculation of nonlinear second-order optical susceptibilites βijk and studying how different substituents on the phenyl ring attached to the atom silicon influence on the nonlinear second order optical properties of substituted silane series of molecules. The properties of (CH3)3Si——has been studied particularly. The effect of the length of silica chains on the calculated values has been studied too. The regularity summarized from the calculated results has been explained micromechanically.

Key words: Substituted silanes, Nonlinear second-order optical susceptibility, ZINDO-SOS