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Citation:
Yang Ming-Li, Sun Ze-Min, Yan Guo-Sen. Nonlinear Optical Properties of Polyurea[J]. Acta Physico-Chimica Sinica,
;1999, 15(08): 693-697.
doi:
10.3866/PKU.WHXB19990806
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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.
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Keywords:
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Ab initio
, - Urea,
- Polyurea,
- Nonlinear optical property,
- Dipole moment
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