| Process | EDE: Dissociative Excitation |
| Data type | cross section | uploaded on 2022-05-26 |
| Comment | MCCC calculations of vibrationally-resolved electron-impact dissociative excitation of D2, adiabatic nuclei calculations performed with the spheroidal MCCC(210) model |
| Method | MCCC: Molecular convergent close-coupling |
| Columns |
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| Threshold | 10.8767 eV |
| Uncertainty | 10 % |
| Data | Download |
| Fit Function Details |
\[\sigma (x) = \Bigg| \frac{x - 1}{x} \cdot \left(\frac{A_1^2}{x} + \frac{A_2}{x^2} + \frac{A_3}{x^3} + \frac{A_4}{x^4} + \frac{A_5}{x^5}\right)\Bigg|\] | ||||||||||
| Python | def singlet_triplet_H2(x, A1, A2, A3, A4, A5):
"""
This function calculates the vibrational and dissociative excitation cross sections
(in a.u.) of H2 isotopologues from the ground electronic state X to triplet excited
states above the b(3SIGMA+u) state.
param x: requested electron-impact energy in threshold units
type x: float, np.ndarray
param Ai: fit coefficients
type Ai: float
"""
sigma = ((x-1)/x)*(A1**2/x + A2/x**2 + A3/x**3 + A4/x**4 + A5/x**5)
return np.absolute(sigma) |
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| Fit Coefficients |
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| x-range | – |