vibrational_analysis
Vibrational analysis.
- class daltonproject.vibrational_analysis.VibrationalAnalysis(frequencies: ndarray, ir_intensities: Optional[ndarray] = None, raman_intensities: Optional[ndarray] = None, cartesian_displacements: Optional[ndarray] = None)
Data structure for vibrational properties.
- cartesian_displacements: Optional[ndarray]
Alias for field number 3
- frequencies: ndarray
Alias for field number 0
- ir_intensities: Optional[ndarray]
Alias for field number 1
- raman_intensities: Optional[ndarray]
Alias for field number 2
- daltonproject.vibrational_analysis.compute_ir_intensities(dipole_gradients: ndarray, transformation_matrix: ndarray, is_linear: bool = False) ndarray
Compute infrared molar decadic absorption coefficient in m^2 / (s * mol).
- Parameters
dipole_gradients – Gradients of the dipole moment (au) with respect to nuclear displacements in Cartesian coordinates.
transformation_matrix – Transformation matrix to convert from Cartesian to normal coordinates.
is_linear – Indicate if the molecule is linear.
- Returns
IR intensities in m^2 / (s * mol).
- daltonproject.vibrational_analysis.compute_raman_intensities(polarizability_gradients: ndarray, polarizability_frequency: float, vibrational_frequencies: ndarray, transformation_matrix: ndarray, is_linear: bool = False) ndarray
Compute Raman differential scattering cross-section in C^4 * s^2 / (J * m^2 * kg).
- Parameters
polarizability_gradients – Gradients of the polarizability with respect to nuclear displacements in Cartesian coordinates.
polarizability_frequency – Frequency of the incident light in au.
vibrational_frequencies – Vibrational frequencies in cm^-1.
transformation_matrix – Transformation matrix to convert from Cartesian to normal coordinates.
is_linear – Indicate if the molecule is linear.
- Returns
Raman intensities in C^4 * s^2 / (J * m^2 * kg).
- daltonproject.vibrational_analysis.vibrational_analysis(molecule: Molecule, hessian: ndarray, dipole_gradients: Optional[ndarray] = None, polarizability_gradients: Optional[PolarizabilityGradients] = None) VibrationalAnalysis
Perform vibrational analysis.
- Parameters
molecule – Molecule object.
hessian – Second derivatives with respect to nuclear displacements in Cartesian coordinates.
dipole_gradients – Gradient of the dipole moment with respect to nuclear displacements in Cartesian coordinates.
polarizability_gradients – Gradient of the polarizability with respect to nuclear displacements in Cartesian coordinates.
- Returns
Harmonic vibrational frequencies (cm^-1). Optionally, IR intensities (m^2 / (s * mol)), Raman intensities (C^4 * s^2 / (J * m^2 * kg)), and transformation matrix.