soprano.data.nmr

NMR Data

Data on NMR relevant properties of elements and isotopes - spin, gyromagnetic ratio and quadrupole moment.

Functions

nmr_gamma(el[, iso])	Gyromagnetic ratio for an element
nmr_quadrupole(el[, iso])	Quadrupole moment for an element
nmr_spin(el[, iso])	Nuclear spin for an element

soprano.data.nmr._el_iso(sym)

Utility function: split isotope and element in conventional representation.

soprano.data.nmr._get_isotope_list(elems, isotopes=None, isotope_list=None, use_q_isotopes=False)

elems can be a single element string or a list of elements returns the isotope number for each element elems

soprano.data.nmr.nmr_gamma(el, iso=None)

Gyromagnetic ratio for an element

Return the gyromagnetic ratio for the given element and isotope, in rad/(s*T)

Args:

el (str): element symbol

iso (int): isotope. Default is the most abundant one.

Returns:

gamma (float): gyromagnetic ratio in rad/(s*T)

soprano.data.nmr.nmr_quadrupole(el, iso=None)

Quadrupole moment for an element

Return the quadrupole moment for the given element and isotope, in millibarn

Args:

el (str): element symbol

iso (int): isotope. Default is the most abundant one.

Returns:

Q (float): quadrupole moment in millibarn

soprano.data.nmr.nmr_spin(el, iso=None)

Nuclear spin for an element

Return the nuclear spin for the given element and isotope, in Bohr magnetons

Args:

el (str): element symbol

iso (int): isotope. Default is the most abundant one.

Returns:

I (float): nuclear spin in Bohr magnetons