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Citation: WANG Hong-Tao, HAN Kui, LI Yan. Ab Initio Study on Optoelectronic Properties of [Li…X]e^-[1] (X=FH, OH₂, NH₃)[J]. Acta Physico-Chimica Sinica, ;2007, 23(09): 1468-1472. doi: 10.3866/PKU.WHXB20070931 shu

Ab Initio Study on Optoelectronic Properties of [Li…X]e^-[1] (X=FH, OH₂, NH₃)

1.
Department of Physics, College of Science, China University of Mining and Technology, Xuzhou 221008, Jiangsu Province, P. R. China

Received Date: 14 February 2007
Available Online: 27 July 2007

The dipole moment(μ), polarizability(α) and the first hyperpolarizability(β) of van der Waals complexes anion [Li…X]e-[1](X=FH, OH2, NH3) were calculated by using ab initio methods with 6-311G basis set series at MP2 level. We also discussed the contribution of the effect of basis set and the electronic correlation on the dipole moment, polarizability and the first hyperpolarizability, and compared the contributions of valence electrons to the first hyperpolarizability. The values of dipole moment, polarizability and the first hyperpolarizability of three complexes anion calculated with MP4(SDQ)/6-311++G(2df, 2pd) are: μ=2.5633 a.u., α=1.0476×10³ a.u., β=1.0948×10⁵ a.u. for [Li…FH]e-[1], μ=2.3204 a.u., α=1.2201×10³ a.u., β=2.1410×10⁵ a.u. for [Li…OH2]e-[1] and μ=2.4687 a.u., α=1.4817×10³ a.u., β= 3.4040×10⁵ a.u. for [Li…NH3]e-[1], respectively. The results showed that all the three complexes anion had huge first hyperpolarizability, andthe contributionof one valence electron tothe first hyperpolarizabilitywasmore than1.0×10⁵ a.u..
- Nonlinear optics; The first hyperpolarizability; Ab initio; [Li…X]e-[1](X=FH, OH2, NH3); HOMO
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Ab Initio Study on Optoelectronic Properties of [Li…X]e-[1] (X=FH, OH2, NH3)

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Ab Initio Study on Optoelectronic Properties of [Li…X]e^-[1] (X=FH, OH₂, NH₃)