Chemistry of inorganic compounds
Ligand Types
# Example: Crystal field stabilization energy
def cfse(electron_config, geometry):
"""
Calculate crystal field stabilization energy.
electron_config: d-electron count
geometry: 'octahedral' or 'tetrahedral'
"""
if geometry == 'octahedral':
# For 6-coordinate: t2g ↑↓↑↓↑↓ > eg ↑↑
return {'d0': 0, 'd1': -4, 'd2': -8, 'd3': -12,
'd4': -6, 'd5': 0, 'd6': -4, 'd7': -8,
'd8': -12, 'd9': -6, 'd10': 0}
elif geometry == 'tetrahedral':
# For 4-coordinate: e ↑↓ > t2 ↑↑
return {'d0': 0, 'd1': -6, 'd2': -12, 'd3': -8,
'd4': -4, 'd5': 0, 'd6': -6, 'd7': -12,
'd8': -8, 'd9': -4, 'd10': 0}