pymatgen.analysis.nmr module¶

class NMRChemicalShiftNotation(sigma_1, sigma_2, sigma_3)[source]¶

Bases: monty.json.MSONable

Helper class to convert between different chemical shift conventions internally using the Mehring notation. Note that this is different than the default notion adopted by VASP which is the Maryland notation.

Three notations to describe chemical shift tensor (RK Harris; Magn. Reson. Chem. 2008, 46, 582–598; DOI: 10.1002/mrc.2225) are supported.

Parameters:	sigma_1 (float) – chemical shift tensor principle component 1 sigma_2 (float) – chemical shift tensor principle component 2 sigma_3 (float) – chemical shift tensor principle component 3

sigma_11, simga_22, sigma33
principle components in Mehring notation

Authors: Xiaohui Qu

HaeberlenNotation¶: alias of HaeberlenNotion

class MarylandNotation(sigma_iso, omega, kappa)¶

Bases: tuple

Create new instance of MarylandNotation(sigma_iso, omega, kappa)

kappa¶: Alias for field number 2

omega¶: Alias for field number 1

sigma_iso¶: Alias for field number 0

class MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)¶

Bases: tuple

Create new instance of MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)

sigma_11¶: Alias for field number 1

sigma_22¶: Alias for field number 2

sigma_33¶: Alias for field number 3

sigma_iso¶: Alias for field number 0

as_dict()[source]¶

classmethod from_dict(d)[source]¶

classmethod from_maryland_notation(sigma_iso, omega, kappa)[source]¶

haeberlen_values¶: Returns – the Chemical shift tensor in Haeberlen Notation

maryland_values¶: Returns – the Chemical shift tensor in Maryland Notation

mehring_values¶: Returns – the Chemical shift tensor in Mehring Notation