CRCU

Chemical Research in Chinese Universities ›› 1997, Vol. 13 ›› Issue (3): 240-243.

• Articles • Previous Articles     Next Articles

On the of Bond Function in NonlinearOoptical Property Calculations forHF, HCI, LiH,H2O and NH3

Zhi-ru1, TAO Fu-ming2, PAN Yuh-Kang3, FENG Ji-Kang1, SUN Chia-Chung4   

  1. 1. Department of Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemiststry, Harvard University, Cambraidge, MA 02138, USA;
    3. Department of Chemistry, Boston College, Chestnut Hill, MA 02167, USA;
    4. Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:1996-06-13 Online:1997-08-24 Published:2011-08-17
  • Supported by:

    Supported by the National Natural Science Foundation of China，State Education Commission of China，the National Laboratory of Theoretical and Computational Chemistry of Jilin University and The Key laboratory for Supra Molecular Structure and Spectra of Jilin University and the University Doctoral Subject Foundation and in part by NATO under grant CRG94209.

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Abstract: Dond function basis sets have been used to calculate the molecular nonlinear optical properties which include hyperpolarizability βo, polarizability ao, and dipole moment μo for six molecules. The calculations at the fourth-order Moller-Plesset approximation (MP4) have recovered more than 90% of the experimental values βo, comparecl to that as low as 75% by the other authors. The calculated values of αo and μo are also in good agreement with those of experiments and superior to that from other work. It is shown that the bond functions improve the calculated results at SCF level and especially at the level of the correction of electronic correlation (MP2 and MP4).

Key words: Bond function, Nonlinear optical property, MP4 calculation