摘要
在MP2水平上采用6-311G基组计算了van der Waals复合物X…H2O(X=Li,Na,K)的非线性光学性质(μα,β),讨论了基组效应和电子相关效应对计算结果的贡献．在MP2／6-311++G(2df,2pd)水平上计算得到的三个复合物分子X(X=Li,Na,K)…H2O的非线性光学性质．结果表明,三种复合物分子均具有巨大的一阶超极化率,其中最外层电子的弥散特性对一阶超极化率有很大的影响．
The nonlinear optical properties （μ, α,β） of van der Waals complexes X… H2O （X=Li, Na, K） was calculated with 6-311G basis set series at MP2 level of theory, and the contribution of the effects of basis set and electronic correlation was analysed. The results show that these three complexes all have huge first hyperpolarizability, and the dispersion characteristic of their outer-shell electrons has a great influence on the first hyperpolerizability.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第11期1423-1426,共4页
Acta Physico-Chimica Sinica
基金
中国矿业大学校青年科研基金(OK4486)资助项目
