Units: Spectroscopy

This module contains conversions for units used in spectroscopy.

tad_mctc.units.spectroscopy.AA4AMU2AU = 0.006995767496054156

Conversion for Raman intensity from Angstrom^4/amu to atomic units.

tad_mctc.units.spectroscopy.AU2AA4AMU = 142.94357274795553

Conversion for Raman intensity from atomic units to Angstrom^4/amu.

tad_mctc.units.spectroscopy.AU2DAAAMU = 42055.45033345741

Conversion for IR intensity from atomic units to Debye^2/Angstrom^2/amu.

tad_mctc.units.spectroscopy.AU2DEBYE = 2.5417464511340113

Conversion from atomic units to Debye.

tad_mctc.units.spectroscopy.AU2KMMOL = 1777095.1092905763

Conversion factor for IR intensity from atomic units to km/mol. This involves converting the square of the dipole moment from Debye to atomic units, and adjusting for mass and the standard reporting units of IR intensity.

tad_mctc.units.spectroscopy.AU2RCM = 219474.63137172547

Conversion from hartree (atomic units of energy) to reciprocal centimeters (cm⁻¹). Used in spectroscopy to express wavenumbers.

tad_mctc.units.spectroscopy.DAAAMU2AU = 2.3778130826587422e-05

Conversion for IR intensity from Debye^2/Angstrom^2/amu to atomic units.

tad_mctc.units.spectroscopy.DEBYE2AU = 0.3934302729345193

Conversion from Debye (unit of electric dipole moment) to atomic units. 1 Debye in SI units (C·m) = 0.393430 a.u.

tad_mctc.units.spectroscopy.KMMOL2AU = 5.62716083552334e-07

Conversion factor for IR intensity from km/mol to atomic units.

tad_mctc.units.spectroscopy.RCM2AU = 4.556335252734946e-06

Conversion from reciprocal centimeters (cm⁻¹) to hartree (atomic units of energy).