Abstract
The structures of alkali-doped amines with different coordination numbers of nitrogen atoms were calculated at MP2/6-311++G(d, p) level. Nonlinear optical (NLO) properties of these species were calculated by the MP2/6-311++G(2d, p) level. The results indicated that the alkali-doping greatly enhances static first hyperpolarizabilities (<italic>β</italic><sub>0</sub>). For example, <italic>β</italic><sub>0</sub> value of <bold>1</bold> with doped Li atom is 3238 times than that of the undoped structure. The <italic>β</italic><sub>0</sub> value increases significantly with increasing the coordination numbers of nitrogen atoms. The <italic>β</italic><sub>0</sub> value of <bold>1</bold> with 3 coordination nitrogen atoms is up to 2.8×10<sup>5</sup> a.u. In additon, The frequency-dependent first hyperpolarizabilities (<italic>β</italic>(-<italic>ω</italic>;<italic>ω</italic>, 0) and <italic>β</italic>(-2<italic>ω</italic>;<italic>ω</italic>, 0)) were also obtained. The frequency-dependent first hyperpolarizability exhibits the same trends as that of <italic>β</italic><sub>0</sub> value.
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