chemtools.conceptual.mixed.MixedGlobalTool

class chemtools.conceptual.mixed.MixedGlobalTool(dict_energy)

Class of global conceptual DFT reactivity descriptors based on mixed energy models.

Initialize mixed energy model to compute global reactivity descriptors.

Parameters:dict_energy (dict) – Dictionary of number of electrons (keys) and corresponding energy (values). This model expects three energy values corresponding to three consecutive number of electrons differing by one, i.e. \(\{(N_0 - 1): E(N_0 - 1), N_0: E(N_0), (N_0 + 1): E(N_0 + 1)\}\). The \(N_0\) value is considered as the reference number of electrons.

chemical_potential_gcv

Global chemical potential definition of Gazquez, Cedillo & Vela.

Equation [11] of J. Phys. Chem. A (2007) 111, 1966-1970:

\[\begin{split}\mu^+_{\text{GCV}} = -\frac{I + 3A}{4} \\ \mu^-_{\text{GCV}} = -\frac{3I + A}{4}\end{split}\]

Returns:

• mu_p (float) – Chemical potential from above, \(\mu^+_{\text{GCV}}\).
• mu_m (float) – Chemical potential from below, \(\mu^-_{\text{GCV}}\).

electron_transfer_power_gcv

Global Electron accepting & electron donating powers of Gazquez, Cedillo & Vela.

Equation [10] & [9] of J. Phys. Chem. A (2007) 111, 1966-1970:

\[\begin{split}\omega^+_{\text{GCV}} = -\frac{(I + 3A)^2}{32(I - A)} \\ \omega^-_{\text{GCV}} = -\frac{(3I + A)^2}{32(I - A)}\end{split}\]

Returns:

• omega_p (float) – Electron accepting power, \(\omega^+_{\text{GCV}}\).
• omega_m (float) – Electron donating power, \(\omega^-_{\text{GCV}}\).

chemical_potential_ma(alpha)

Adjusted Chemical potential of Miranda-Quintana and Ayers.

Equation [65] & [64] of Phys. Chem. Chem. Phys. (2016) 18, 15070-15080:

\[\begin{split}\mu_{\text{acid}}(\alpha) &= -\frac{\alpha I + A}{1 + \alpha} \\ \mu_{\text{base}}(\alpha) &= -\frac{I + \alpha A}{1 + \alpha}\end{split}\]

Note: For \(\alpha = 3\), this equals to the chemical_potential_gcv.

Parameters:alpha (float) – The alpha parameter, \(\alpha\). Returns:

• mu_a (float) – Chemical potential of acid, \(\mu_{\text{acid}}(\alpha)\).
• mu_b (float) – Chemical potential of base, \(\mu_{\text{base}}(\alpha)\).