vibrav.numerical.vroa_func module¶
- vibrav.numerical.vroa_func.backscat(beta_g, beta_A)[source]¶
Calculate the backscattering intensities of the vibrational Raman Optical Activity.
Equation taken from J. Phys. Chem. A 2016, 120, 9740-9748 DOI: 10.1021/acs.jpca.6b09975
\[\Delta\frac{d\sigma}{d\Omega}(180^{o}) = \frac{4}{c}\left[24\beta(G^{\prime})_p^2+8\beta(A)_p^2\right]\]
- vibrav.numerical.vroa_func.forwscat(alpha_g, beta_g, beta_A)[source]¶
Calculate the forward-scattering intensities of the vibrational Raman Optical Activity.
Equation taken from J. Phys. Chem. A 2016, 120, 9740-9748 DOI: 10.1021/acs.jpca.6b09975
\[\Delta\frac{d\sigma}{d\Omega}(0^{o}) = \frac{4}{c}\left[180(\alpha G^{\prime})+4\beta(G^{\prime})_p^2-4\beta(A)_p^2\right]\]