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adf:bondpath [2019/12/08 00:42] – [如何使用AIM方法计算键径和键临界点、环临界点] liu.jun | adf:bondpath [2023/11/16 20:38] (当前版本) – [氢键强弱] liu.jun | ||
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- | ======如何使用AIM方法计算键径和键临界点、环临界点,以及临界点电子密度、密度梯度、能量密度、多种能量密度变化率====== | + | ======如何使用AIM方法计算键径和键临界点、环临界点,以及临界点电子密度、密度梯度、能量密度、多种能量密度变化率、氢键强弱====== |
以苯为例进行说明: | 以苯为例进行说明: | ||
行 12: | 行 12: | ||
{{ : | {{ : | ||
- | 灰白色的球是(3, | + | 灰白色的球是(3, |
点击窗口左下方AIM > Show details,可以看到表示原子、键、环、笼临界点的小球的各种颜色,例如: | 点击窗口左下方AIM > Show details,可以看到表示原子、键、环、笼临界点的小球的各种颜色,例如: | ||
行 19: | 行 19: | ||
====临界点的详细信息===== | ====临界点的详细信息===== | ||
- | 在*.out文件里面有一段: | + | SCM - Output - Bond path 往上翻,就是各个临界点的各种数据,例如: |
- | < | + | < |
+ | CP # 25 | ||
+ | (RANK, | ||
- | T O P O L O G Y | + | CP COORDINATES: |
+ | EIGENVALUES OF HESSIAN MATRIX: | ||
+ | |||
+ | | ||
+ | |||
+ | EIGENVECTORS (ORTHONORMAL) OF HESSIAN MATRIX (COLUMNS): | ||
+ | |||
+ | 0.2396951E-17 | ||
+ | | ||
+ | 0.8660241E+00 | ||
+ | |||
+ | |||
+ | HESSIAN MATRIX: | ||
+ | |||
+ | | ||
+ | 0.2103954E+00 | ||
+ | | ||
+ | |||
+ | VALUES OF SOME FUNCTIONS AT CPs (a.u.): | ||
+ | |||
+ | Rho = 0.2854255E+00 | ||
+ | |GRAD(Rho)| = 0.4797565E-15 | ||
+ | | ||
+ | | ||
+ | | ||
+ | Laplacian = | ||
+ | | ||
+ | Diamond = 0.1473542E+01 | ||
+ | Metallicity = | ||
+ | Ellipticity = 0.1379520E-01 | ||
+ | |||
+ | INHOMOGENEITY PARAMETERS AT CPs (a.u.) | ||
+ | |||
+ | Delta_u = 0.6976387E+00 | ||
+ | Delta_s = 0.5999796E+00 | ||
+ | Delta_t = 0.7588694E+00 | ||
+ | Inhom_s = 0.1666723E+01 | ||
+ | | ||
+ | |||
+ | ENERGY COMPONENTS AT CPs (a.u.) | ||
+ | |||
+ | Gb(Abramov) = 0.1886526E+00 | ||
+ | Vb(Abramov) = | ||
+ | Hb(Abramov) = | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | Pxc = 0.7870122E+01 | ||
+ | Qxc = 0.4417219E+01 | ||
</ | </ | ||
- | 输出了临界点的详细信息,例如临界点(CP)的坐标、电子密度的拉普拉斯值、能量密度等,具体参考:[[adf:rho]] | + | |
+ | 其中: | ||
+ | - CP COORDINATES:临界点的坐标 | ||
+ | - Rho:电子密度 | ||
+ | - |GRAD(Rho)|:电子密度的梯度的模 | ||
+ | - GRAD(Rho)x:电子密度x方向梯度 | ||
+ | - Laplacian:电子密度的Laplacian运算值 | ||
+ | - (-1/ | ||
+ | - Metallicity:Jenkins' | ||
+ | - Ellipticity:椭圆率 | ||
+ | - delta_ex、delta_ec、delta_et:能量变化率(eqs 24 and 25 in Phys.Chem.Chem.Phys. 2014, | ||
+ | - delta_u, delta_s, delta_t: evaluation of CP inhomogeneity descriptors,也就是variation rates for the (reduced) density gradient(eq5 in J.Phys.Chem.A 2009, | ||
+ | - inhom_s, inhom_ex:inhomogeneity lengths (eqs 5 and 8 in Chem.Phys.Lett. 2013, | ||
+ | - Gb(Abramov), | ||
+ | - ex_ueg, ec_ueg:DFT energy densities from the uniform electron gas (UEG),Dirac-Slater exchange is used,correlation: | ||
+ | - Pxc, Qxc:eqs 9 and 12 in J.Chem.Phys. 2010, | ||
+ | ====氢键强弱==== | ||
+ | 电中性体系的氢键键能估算:E$_{HB}$ = -223.08*ρ$_{BCP}$+0.7423,其中ρ$_{BCP}$为氢键BCP处电子密度,单位为a.u.(ADF默认输出的电子密度单位即a.u.),E$_{HB}$单位为kcal/ | ||
+ | * Emamian, S., Lu, T., Kruse, H., and Emamian, H., 2019, Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms‐in‐molecules descriptors, |