elements add nuclear spin

Author: johannes-moegerle

src/ryd_numerov/elements/base_element.py

@@ -33,6 +33,8 @@ class BaseElement(ABC):
     """Atomic species."""
     Z: ClassVar[int]
     """Atomic number of the element."""
+    i_c: ClassVar[float] = 0
+    """Nuclear spin, (default 0 to ignore hyperfine structure)."""
     number_valence_electrons: ClassVar[int]
     """Number of valence electrons (i.e. 1 for alkali atoms and 2 for alkaline earth atoms)."""
     ground_state_shell: ClassVar[tuple[int, int]]

src/ryd_numerov/elements/hydrogen.py

@@ -24,6 +24,7 @@ class HydrogenTextBook(BaseElement):
     """Hydrogen from QM textbook with infinite nucleus mass and no spin orbit coupling."""
 
     species = "H_textbook"
+    Z = 1
     number_valence_electrons = 1
     ground_state_shell = (1, 0)
 

src/ryd_numerov/elements/rubidium.py

@@ -55,16 +55,19 @@ class _RubidiumAbstract(BaseElement):
 
 class Rubidium87(_RubidiumAbstract):
     species = "Rb87"
+    i_c = 3 / 2
 
     _corrected_rydberg_constant = (109736.62301604665, None, "1/cm")
 
 
-class Rubidium(Rubidium87):
-    # for backwards compatibility
+class Rubidium(_RubidiumAbstract):
+    # no hyperfine structure, use rydberg constant of Rb87
     species = "Rb"
+    _corrected_rydberg_constant = (109736.62301604665, None, "1/cm")
 
 
 class Rubidium85(_RubidiumAbstract):
     species = "Rb85"
+    i_c = 5 / 2
 
     _corrected_rydberg_constant = (109736.605, None, "1/cm")

src/ryd_numerov/elements/strontium.py

@@ -37,6 +37,7 @@ class _StrontiumAbstract(BaseElement):
 
 class Strontium88(_StrontiumAbstract):
     species = "Sr88"
+    i_c = 0
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/strontiumtable1.htm
     _isotope_mass = 87.905619  # u
@@ -73,6 +74,7 @@ class Strontium88(_StrontiumAbstract):
 
 class Strontium87(_StrontiumAbstract):
     species = "Sr87"
+    i_c = 9 / 2
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/strontiumtable1.htm
     _isotope_mass_u = 86.908884  # u

src/ryd_numerov/elements/ytterbium.py

@@ -25,6 +25,7 @@ class _YtterbiumAbstract(BaseElement):
 
 class Ytterbium171(_YtterbiumAbstract):
     species = "Yb171"
+    i_c = 1 / 2
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/ytterbiumtable1.htm
     _isotope_mass = 170.936323  # u
@@ -37,6 +38,7 @@ class Ytterbium171(_YtterbiumAbstract):
 
 class Ytterbium173(_YtterbiumAbstract):
     species = "Yb173"
+    i_c = 5 / 2
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/ytterbiumtable1.htm
     _isotope_mass = 172.938208  # u
@@ -49,6 +51,7 @@ class Ytterbium173(_YtterbiumAbstract):
 
 class Ytterbium174(_YtterbiumAbstract):
     species = "Yb174"
+    i_c = 0
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/ytterbiumtable1.htm
     _isotope_mass = 173.938859  # u