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adf:hyperpolarization [2020/02/13 18:46] – [单位] liu.jun | adf:hyperpolarization [2022/01/20 19:31] – [单位] liu.jun | ||
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- | ======如何计算非线性光学性质:超极化率等====== | + | ======计算静态极化率α与非线性光学性质β、γ====== |
=====前言===== | =====前言===== | ||
- | 分子受光照射后均将发生光频电极化现象,分子产生感生偶极矩,能量成为外电场对函数。能量对均匀外电场F进行泰勒展开得到: | + | 分子受光照射后均将发生光频电极化现象,分子产生感生偶极矩,能量成为外电场的函数。能量对均匀外电场F进行泰勒展开得到: |
{{ : | {{ : | ||
- | 其中,$μ_0$为无外场下的偶极矩,α、β、γ为极化率(线性极化系数)、二阶非线性极化率(即第一超极化率)和三阶非线性极化率。 | + | 其中,μ< |
ADF能够直接地计算出分子的线性、二次非线性微观极化系数,也就是极化率和第一超极化率。本文以超极化率为例。 | ADF能够直接地计算出分子的线性、二次非线性微观极化系数,也就是极化率和第一超极化率。本文以超极化率为例。 | ||
- | {{ :adf:nlo.jpeg?400 |}} | + | {{ :adf:nlo.png?400 |}} |
- | 建模的操作,参考:[[adf: | + | 建模的操作,参考:[[adf: |
- | =====参数设置===== | + | |
- | {{ : | + | 非线性光学性质β、γ的数值,因为属于高阶响应性质,因此键长、方法、积分精度、基组稍有不同,就能带来很大的扰动。因此建议同类分子在相同计算参数下,定性比较。另外,α、β、γ各分量的值与坐标系是密切相关的,不同的坐标系,得到的值不一样。但是α的模则与坐标系无关,不同坐标系下,其模保持不变。β、γ也有各自的不变量。 |
- | {{ : | + | 例如对于β, |
- | 其中光照的波长是用能量来表示的,可以换算成nm或者$cm^{-1}$,参考[[adf:hatreeandnanometer]]。 | + | {{ :adf:hyperpol004.jpg? |
- | 点击File > Save as保存任务,并运行,提交任务的方式,参考:[[adf: | + | 其中,μ为偶极矩,β<sub>0</sub>与β< |
- | + | =====案例===== | |
- | =====结果查看===== | + | * [[adf:lihhyper]] |
- | + | ||
- | 在ADFinput窗口点击SCM LOGO > Output,弹出Out文件窗口,点击菜单栏Response Properties | + | |
- | + | ||
- | <code> | + | |
- | SUMMARY OF RESULTS FOR DIPOLE POLARIZABILITIES: | + | |
- | + | ||
- | THE DIPOLE-DIPOLE POLARIZABILITY TENSOR: | + | |
- | + | ||
- | FREQUENCY CYCLE NR.: 1 AT 0.0000000000 HARTREES | + | |
- | Y Z X | + | |
- | | + | |
- | 0.229758 | + | |
- | 4.419987 | + | |
- | + | ||
- | + | ||
- | FREQUENCY CYCLE NR.: 2 AT 0.0656000000 HARTREES | + | |
- | Y Z X | + | |
- | | + | |
- | 0.240352 | + | |
- | 4.558692 | + | |
- | + | ||
- | + | ||
- | FREQUENCY CYCLE NR.: 3 AT 0.1312000000 HARTREES | + | |
- | Y Z X | + | |
- | | + | |
- | 0.282919 | + | |
- | 5.053041 | + | |
- | + | ||
- | + | ||
- | Average polarizability at frequency | + | |
- | Anisotropy in polarizability at frequency | + | |
- | + | ||
- | + | ||
- | Average polarizability at frequency | + | |
- | Anisotropy in polarizability at frequency | + | |
- | + | ||
- | + | ||
- | Average polarizability at frequency | + | |
- | Anisotropy in polarizability at frequency | + | |
- | </code> | + | |
- | 再往下拉,就可以看到静电第一超极化率β的数据: | + | |
- | + | ||
- | < | + | |
- | The STATIC hyperpolarizability tensor beta | + | |
- | Non-zero components of beta: | + | |
- | + | ||
- | beta(z z z ) = | + | |
- | beta(y z z ) = -12.301 | + | |
- | beta(x z z ) = | + | |
- | beta(z y z ) = -12.301 | + | |
- | beta(y y z ) = -30.659 | + | |
- | beta(x y z ) = -3.2685 | + | |
- | beta(z x z ) = | + | |
- | beta(y x z ) = -3.2685 | + | |
- | beta(x x z ) = -2.3620 | + | |
- | beta(z z y ) = -12.301 | + | |
- | beta(y z y ) = | + | |
- | beta(x z y ) = | + | |
- | beta(z y y ) = | + | |
- | beta(y y y ) = | + | |
- | beta(x y y ) = | + | |
- | beta(z x y ) = | + | |
- | beta(y x y ) = | + | |
- | beta(x x y ) = | + | |
- | beta(z z x ) = 2.9481 | + | |
- | beta(y z x ) = | + | |
- | beta(x z x ) = | + | |
- | beta(z y x ) = | + | |
- | beta(y y x ) = | + | |
- | beta(x y x ) = | + | |
- | beta(z x x ) = | + | |
- | beta(y x x ) = | + | |
- | beta(x x x ) = | + | |
- | + | ||
- | The SHG hyperpolarizability tensor beta | + | |
- | Non-zero components of beta: | + | |
- | + | ||
- | beta(z z z ) = 64.298 | + | |
- | beta(y z z ) = | + | |
- | beta(x z z ) = 5.3492 | + | |
- | beta(z y z ) = | + | |
- | beta(y y z ) = | + | |
- | beta(x y z ) = | + | |
- | beta(z x z ) = 6.8309 | + | |
- | beta(y x z ) = | + | |
- | beta(x x z ) = -0.27418 | + | |
- | beta(z z y ) = | + | |
- | beta(y z y ) = | + | |
- | beta(x z y ) = | + | |
- | beta(z y y ) = | + | |
- | beta(y y y ) = | + | |
- | beta(x y y ) = | + | |
- | beta(z x y ) = | + | |
- | beta(y x y ) = | + | |
- | beta(x x y ) = | + | |
- | beta(z z x ) = 6.8309 | + | |
- | beta(y z x ) = | + | |
- | beta(x z x ) = -0.27418 | + | |
- | beta(z y x ) = | + | |
- | beta(y y x ) = | + | |
- | beta(x y x ) = | + | |
- | beta(z x x ) = 1.4316 | + | |
- | beta(y x x ) = | + | |
- | beta(x x x ) = | + | |
- | + | ||
- | The EOPE | + | |
- | Non-zero components of beta: | + | |
- | + | ||
- | beta(z z z ) = 52.245 | + | |
- | beta(y z z ) = | + | |
- | beta(x z z ) = 3.6559 | + | |
- | beta(z y z ) = | + | |
- | beta(y y z ) = | + | |
- | beta(x y z ) = | + | |
- | beta(z x z ) = 3.8784 | + | |
- | beta(y x z ) = | + | |
- | beta(x x z ) = | + | |
- | beta(z z y ) = | + | |
- | beta(y z y ) = | + | |
- | beta(x z y ) = | + | |
- | beta(z y y ) = | + | |
- | beta(y y y ) = | + | |
- | beta(x y y ) = | + | |
- | beta(z x y ) = | + | |
- | beta(y x y ) = | + | |
- | beta(x x y ) = | + | |
- | beta(z z x ) = 3.6559 | + | |
- | beta(y z x ) = | + | |
- | beta(x z x ) = | + | |
- | beta(z y x ) = | + | |
- | beta(y y x ) = | + | |
- | beta(x y x ) = | + | |
- | beta(z x x ) = | + | |
- | beta(y x x ) = | + | |
- | beta(x x x ) = | + | |
- | + | ||
- | The OR | + | |
- | Non-zero components of beta: | + | |
- | + | ||
- | beta(z z z ) = 52.245 | + | |
- | beta(y z z ) = | + | |
- | beta(x z z ) = 3.8784 | + | |
- | beta(z y z ) = | + | |
- | beta(y y z ) = | + | |
- | beta(x y z ) = | + | |
- | beta(z x z ) = 3.6559 | + | |
- | beta(y x z ) = | + | |
- | beta(x x z ) = | + | |
- | beta(z z y ) = | + | |
- | beta(y z y ) = | + | |
- | beta(x z y ) = | + | |
- | beta(z y y ) = | + | |
- | beta(y y y ) = | + | |
- | beta(x y y ) = | + | |
- | beta(z x y ) = | + | |
- | beta(y x y ) = | + | |
- | beta(x x y ) = | + | |
- | beta(z z x ) = 3.6559 | + | |
- | beta(y z x ) = | + | |
- | beta(x z x ) = | + | |
- | beta(z y x ) = | + | |
- | beta(y y x ) = | + | |
- | beta(x y x ) = | + | |
- | beta(z x x ) = | + | |
- | beta(y x x ) = | + | |
- | beta(x x x ) = | + | |
- | | + | |
- | + | ||
- | The STATIC hyperpolarizability tensor beta | + | |
- | beta_z | + | |
- | beta_y | + | |
- | beta_x | + | |
- | | + | |
- | + | ||
- | The SHG hyperpolarizability tensor beta | + | |
- | beta_z | + | |
- | beta_y | + | |
- | beta_x | + | |
- | | + | |
- | + | ||
- | The EOPE | + | |
- | beta_z | + | |
- | beta_y | + | |
- | beta_x | + | |
- | | + | |
- | + | ||
- | The OR | + | |
- | beta_z | + | |
- | beta_y | + | |
- | beta_x | + | |
- | | + | |
- | </ | + | |
=====单位===== | =====单位===== | ||
- | | + | ADF输出的数据单位为a.u. |
- | * β: 1 au = 8.641x 10$^{-33}$ esu | + | |
- | * γ: 1 au = 5.0367 x 10$^{-40}$ esu | + | * β: 1 a.u. = 8.641 x 10<sub>-33</ |
+ | * γ: 1 a.u. = 5.0367 x 10<sub>-40</ |