Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (08): 693-697.doi: 10.3866/PKU.WHXB19990806

• ARTICLE • Previous Articles     Next Articles

Nonlinear Optical Properties of Polyurea

Yang Ming-Li, Sun Ze-Min, Yan Guo-Sen   

  1. Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1998-09-07 Revised:1998-11-23 Published:1999-08-15
  • Contact: Sun Ze-Min


The polarizabilities, first and second hyperpolarizabilities of urea, urea dimer and trimer have been studied by ab initio/couple perturbed Hartree-Fork (CPHF) method. A polyurea molecule contains two or more alternatively ordered electron-donating and electron-withdrawing groups. Compared to urea, its dimer and trimer possess much greater nonlinear optical susceptibilities. The calculations also show a particularly intramolecular short-range, rather than long-range, charge transfer.

Key words: Ab initio, Urea, Polyurea, Nonlinear optical property, Dipole moment