CRCU

Chemical Research in Chinese Universities ›› 2001, Vol. 17 ›› Issue (2): 207-211.

• Articles • Previous Articles     Next Articles

SOS Calculation of Nonlinear Optical Properties of Synthesized ASPBPh4

ZHAO Xian1, TIAN Yu-peng1, ZHOU Yu-fang1, JIANG Min-hua1, LIU Yong-jun2, HU Hai-quan2   

  1. 1. State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, P. R. China;
    2. Institute of Theoretical Chemistry, Shandong University, Jinan 250100
  • Received:2000-04-06 Online:2001-04-24 Published:2011-08-04
  • Supported by:

    Supported by grant from the State Key Program of China.

PDF (PC)

Abstract: The two-photon absorption induced lasing spectrum shows that the synthesized ASPBPh4, trans-4-[P-(N-methyl-N-(hydroxyethyl) amino) styryl]-N-methylpyridinium, has a distinct ef ficiency of laser frequency up-conversion. This nonlinear optical property of such a kind of com pounds is related to two-photon absorption (TPA). In our work, we used the intermediate ne glect of differential overlap (INDO) plus single-excitation configuration interaction (SCI) method to get the basic properties of the molecule, and calculated the second hyperpolarizability and the cross section of two-photon absorption by means of sum-over-state (SOS) expression. The rela tionship between the structure and the properties is discussed.

Key words: Two-photon absorption, Semiempirical method, Sum-over-state