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johannes-moegerle merged 4 commits into from
Jul 13, 2026
Merged

Add Sr ion #68

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db8e965
add Sr ion
johannes-moegerle Jul 10, 2026
06066d3
fix Sr ion nist data
johannes-moegerle Jul 10, 2026
7df544d
fix Sr and Yb nuclear_dipole data
johannes-moegerle Jul 13, 2026
34a9e95
fix Sr and Sr ion Marinescu potential
johannes-moegerle Jul 10, 2026
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80 changes: 0 additions & 80 deletions docs/examples/comparisons/compare_model_potentials.ipynb
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14 changes: 13 additions & 1 deletion src/rydstate/species/__init__.py
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@@ -1,4 +1,15 @@
from rydstate.species import cesium, hydrogen, lithium, potassium, rubidium, sodium, strontium, ytterbium, ytterbium_ion
from rydstate.species import (
cesium,
hydrogen,
lithium,
potassium,
rubidium,
sodium,
strontium,
strontium_ion,
ytterbium,
ytterbium_ion,
)
from rydstate.species.element_properties import ElementProperties, get_element_properties
from rydstate.species.fmodel import FModel, FModelSQDT
from rydstate.species.mqdt import MQDT, get_mqdt
Expand Down Expand Up @@ -34,6 +45,7 @@
"rubidium",
"sodium",
"strontium",
"strontium_ion",
"ytterbium",
"ytterbium_ion",
]
2 changes: 1 addition & 1 deletion src/rydstate/species/element_properties.py
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Expand Up @@ -42,7 +42,7 @@ class ElementProperties(ABC, metaclass=CachedABCMeta):
core_electron_configuration: ClassVar[str]
"""Electron configuration of the core electrons, e.g. 4p6 for Rb or 5s for Sr."""

nuclear_dipole: ClassVar[float]
nuclear_dipole: ClassVar[float] = 0.0
"""Nuclear dipole moment of the species."""

def __repr__(self) -> str:
Expand Down
4 changes: 0 additions & 4 deletions src/rydstate/species/strontium/__init__.py
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Expand Up @@ -8,8 +8,6 @@
PotentialCoulombStrontium88,
PotentialFei2009Strontium87,
PotentialFei2009Strontium88,
PotentialMarinescu1994Strontium87,
PotentialMarinescu1994Strontium88,
)
from rydstate.species.strontium.sqdt_data import SQDTStrontium88

Expand All @@ -24,8 +22,6 @@
"PotentialCoulombStrontium88",
"PotentialFei2009Strontium87",
"PotentialFei2009Strontium88",
"PotentialMarinescu1994Strontium87",
"PotentialMarinescu1994Strontium88",
"SQDTStrontium88",
"sr87_mqdt_fmodel_data",
"sr88_mqdt_fmodel_data",
Expand Down
5 changes: 2 additions & 3 deletions src/rydstate/species/strontium/element_properties_data.py
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Expand Up @@ -23,7 +23,8 @@ class ElementPropertiesStrontium87(_ElementPropertiesStrontiumAbstract):
str(rydberg_constant.u),
)

nuclear_dipole = -1.0936030
# https://nds.iaea.org/nuclearmoments/isotope_measurement_results.php?A=87&Z=38
nuclear_dipole = -1.09316


class ElementPropertiesStrontium88(_ElementPropertiesStrontiumAbstract):
Expand All @@ -35,5 +36,3 @@ class ElementPropertiesStrontium88(_ElementPropertiesStrontiumAbstract):
rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass_u),
str(rydberg_constant.u),
)

nuclear_dipole = 2.3
23 changes: 1 addition & 22 deletions src/rydstate/species/strontium/potential_data.py
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from typing import ClassVar

from rydstate.species.potential import PotentialCoulomb, PotentialFei2009, PotentialMarinescu1994
from rydstate.species.potential import PotentialCoulomb, PotentialFei2009


class PotentialCoulombStrontium87(PotentialCoulomb):
Expand All @@ -23,22 +21,3 @@ class PotentialFei2009Strontium87(_PotentialFei2009StrontiumAbstract):

class PotentialFei2009Strontium88(_PotentialFei2009StrontiumAbstract):
species = "Sr88"


class _PotentialMarinescu1994StrontiumAbstract(PotentialMarinescu1994):
alpha_c_marinescu_1994 = 7.5
r_c_dict_marinescu_1994: ClassVar = {0: 1.59, 1: 1.58, 2: 1.57, 3: 1.56}
model_potential_parameter_marinescu_1994: ClassVar = {
0: (3.36124, 1.3337, 0, 5.94337),
1: (3.28205, 1.24035, 0, 3.78861),
2: (2.155, 1.4545, 0, 4.5111),
3: (2.1547, 1.14099, 0, 2.1987),
}


class PotentialMarinescu1994Strontium87(_PotentialMarinescu1994StrontiumAbstract):
species = "Sr87"


class PotentialMarinescu1994Strontium88(_PotentialMarinescu1994StrontiumAbstract):
species = "Sr88"
22 changes: 22 additions & 0 deletions src/rydstate/species/strontium_ion/__init__.py
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from rydstate.species.strontium_ion.element_properties_data import (
ElementPropertiesStrontium87Ion,
ElementPropertiesStrontium88Ion,
)
from rydstate.species.strontium_ion.potential_data import (
PotentialCoulombStrontium87Ion,
PotentialCoulombStrontium88Ion,
PotentialMarinescu1994Strontium87Ion,
PotentialMarinescu1994Strontium88Ion,
)
from rydstate.species.strontium_ion.sqdt_data import SQDTStrontium87Ion, SQDTStrontium88Ion

__all__ = [
"ElementPropertiesStrontium87Ion",
"ElementPropertiesStrontium88Ion",
"PotentialCoulombStrontium87Ion",
"PotentialCoulombStrontium88Ion",
"PotentialMarinescu1994Strontium87Ion",
"PotentialMarinescu1994Strontium88Ion",
"SQDTStrontium87Ion",
"SQDTStrontium88Ion",
]
39 changes: 39 additions & 0 deletions src/rydstate/species/strontium_ion/element_properties_data.py
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from abc import ABC
from typing import ClassVar

from rydstate.species.element_properties import ElementProperties
from rydstate.units import electron_mass, rydberg_constant


class _ElementPropertiesStrontiumAbstractIon(ElementProperties, ABC):
Z = 38
net_charge = 2
number_valence_electrons = 1
ground_state_shell = (5, 0)
additional_allowed_shells: ClassVar = [(4, 2), (4, 3)]
core_electron_configuration = "4p6"


class ElementPropertiesStrontium87Ion(_ElementPropertiesStrontiumAbstractIon):
species = "Sr87_ion"
i_c = 9 / 2

_isotope_mass_u = 86.9088774970
corrected_rydberg_constant = (
rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass_u),
str(rydberg_constant.u),
)

# https://nds.iaea.org/nuclearmoments/isotope_measurement_results.php?A=87&Z=38
nuclear_dipole = -1.09316


class ElementPropertiesStrontium88Ion(_ElementPropertiesStrontiumAbstractIon):
species = "Sr88_ion"
i_c = 0

_isotope_mass_u = 87.9056122571
corrected_rydberg_constant = (
rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass_u),
str(rydberg_constant.u),
)
73 changes: 73 additions & 0 deletions src/rydstate/species/strontium_ion/nist_data.txt
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Configuration Term J Prefix Level (Hartree) Suffix Uncertainty (Hartree) Reference
"4p6.5s" "2S" "1/2" "" "0.0000000" "" "0" "L3465"
"4p6.4d" "2D" "3/2" "" "0.06632156" "" "0.00000005" "L3465"
"4p6.4d" "2D" "5/2" "" "0.06759888" "" "0.00000005" "L3465"
"4p6.5p" "2P*" "1/2" "" "0.10805436" "" "0.00000005" "L3465"
"4p6.5p" "2P*" "3/2" "" "0.11170608" "" "0.00000005" "L3465"
"4p6.6s" "2S" "1/2" "" "0.21750363" "" "0.00000005" "L3465"
"4p6.5d" "2D" "3/2" "" "0.24279029" "" "0.00000005" "L3465"
"4p6.5d" "2D" "5/2" "" "0.24318514" "" "0.00000005" "L3465"
"4p6.6p" "2P*" "1/2" "" "0.2541055" "" "0.0000014" "L3465"
"4p6.6p" "2P*" "3/2" "" "0.2554186" "" "0.0000014" "L3465"
"4p6.4f" "2F*" "7/2" "" "0.2778911" "" "0.0000005" "L9487"
"4p6.4f" "2F*" "5/2" "" "0.2778970" "" "0.0000005" "L9487"
"4p6.7s" "2S" "1/2" "" "0.29599822" "" "0.00000009" "L3465"
"4p6.6d" "2D" "3/2" "" "0.30765683" "" "0.00000009" "L3465"
"4p6.6d" "2D" "5/2" "" "0.30784036" "" "0.00000009" "L3465"
"4p6.7p" "2P*" "1/2" "" "0.3129261" "" "0.0000009" "L13983"
"4p6.7p" "2P*" "3/2" "" "0.3135539" "" "0.0000009" "L13983"
"4p6.5f" "2F*" "5/2" "" "0.3237996" "" "0.0000005" "L3465"
"4p6.5f" "2F*" "7/2" "" "0.3237996" "" "0.0000005" "L3465"
"4p6.5g" "2G" "7/2" "" "0.3251301" "" "0.0000005" "L3465"
"4p6.5g" "2G" "9/2" "" "0.3251301" "" "0.0000005" "L3465"
"4p6.8s" "2S" "1/2" "" "0.3336928" "" "0.0000005" "L3465"
"4p6.7d" "2D" "3/2" "" "0.3399997" "" "0.0000005" "L3465"
"4p6.7d" "2D" "5/2" "" "0.3400990" "" "0.0000005" "L3465"
"4p6.8p" "2P*" "1/2" "" "0.3431458" "" "" "VALUE MISSING IN NIST, USING 4p6.8p 2P* J=3/2"
"4p6.8p" "2P*" "3/2" "" "0.3431458" "" "0.0000005" "L3465"
"4p6.6f" "2F*" "5/2" "" "0.3488030" "" "0.0000005" "L3465"
"4p6.6f" "2F*" "7/2" "" "0.3488030" "" "0.0000005" "L3465"
"4p6.6g" "2G" "9/2" "" "0.3496427" "" "0.0000005" "L3465"
"4p6.6g" "2G" "7/2" "" "0.3496427" "" "0.0000005" "L3465"
"4p6.9s" "2S" "1/2" "" "0.3547453" "" "0.0000005" "L3465"
"4p6.8d" "2D" "3/2" "" "0.3585326" "" "0.0000005" "L3465"
"4p6.8d" "2D" "5/2" "" "0.3585945" "" "0.0000005" "L3465"
"4p6.7f" "2F*" "7/2" "" "0.3638749" "" "0.0000009" "L3465"
"4p6.7f" "2F*" "5/2" "" "0.3638749" "" "0.0000009" "L3465"
"4p6.7g" "2G" "9/2" "" "0.3644353" "" "0.0000005" "L3465"
"4p6.7g" "2G" "7/2" "" "0.3644353" "" "0.0000005" "L3465"
"4p6.10s" "2S" "1/2" "" "0.3677045" "" "0.0000005" "L3465"
"4p6.9d" "2D" "3/2" "" "0.3701576" "" "0.0000005" "L3465"
"4p6.9d" "2D" "5/2" "[" "0.3701977" "]" "0.0000005" "L3465"
"4p6.8f" "2F*" "7/2" "" "0.3736464" "" "0.0000009" "L3465"
"4p6.8f" "2F*" "5/2" "" "0.3736464" "" "0.0000009" "L3465"
"4p6.8g" "2G" "9/2" "" "0.3740314" "" "0.0000005" "L3465"
"4p6.8g" "2G" "7/2" "" "0.3740314" "" "0.0000005" "L3465"
"4p6.11s" "2S" "1/2" "" "0.3762444" "" "0.0000009" "L3465"
"4p6.10d" "2D" "5/2" "" "0.3779548" "" "0.0000014" "L3465"
"4p6.10d" "2D" "3/2" "" "0.3779658" "" "0.0000014" "L3465"
"4p6.9f" "2F*" "7/2" "" "0.3803296" "" "0.0000009" "L3465"
"4p6.9f" "2F*" "5/2" "" "0.3803296" "" "0.0000009" "L3465"
"4p6.9g" "2G" "9/2" "[" "0.3806080" "]" "0.0000014" "L3465"
"4p6.9g" "2G" "7/2" "[" "0.3806080" "]" "0.0000014" "L3465"
"4p6.12s" "2S" "1/2" "" "0.3821849" "" "0.0000009" "L3465"
"4p6.11d" "2D" "3/2" "" "0.3833792" "" "0.0000014" "L3465"
"4p6.11d" "2D" "5/2" "" "0.3834015" "" "0.0000014" "L3465"
"4p6.10f" "2F*" "7/2" "" "0.3851060" "" "0.0000009" "L3465"
"4p6.10f" "2F*" "5/2" "" "0.3851060" "" "0.0000009" "L3465"
"4p6.10g" "2G" "9/2" "" "0.3853156" "" "0.0000009" "L3465"
"4p6.10g" "2G" "7/2" "" "0.3853156" "" "0.0000009" "L3465"
"4p6.13s" "2S" "1/2" "" "0.3864643" "" "0.0000009" "L3465"
"4p6.12d" "2D" "3/2" "" "0.3873591" "" "0.0000014" "L3465"
"4p6.12d" "2D" "5/2" "" "0.3873591" "" "0.0000014" "L3465"
"4p6.11f" "2F*" "5/2" "" "0.3886317" "" "0.0000009" "L3465"
"4p6.11f" "2F*" "7/2" "" "0.3886317" "" "0.0000009" "L3465"
"4p6.11g" "2G" "7/2" "" "0.3887935" "" "0.0000009" "L3465"
"4p6.11g" "2G" "9/2" "" "0.3887935" "" "0.0000009" "L3465"
"4p6.13d" "2D" "3/2" "" "0.3903358" "" "0.0000014" "L3465"
"4p6.13d" "2D" "5/2" "" "0.3903358" "" "0.0000014" "L3465"
"4p6.12f" "2F*" "5/2" "" "0.3913158" "" "0.0000009" "L3465"
"4p6.12f" "2F*" "7/2" "" "0.3913158" "" "0.0000009" "L3465"
"4p6.14d" "2D" "3/2" "" "0.3926404" "" "0.0000014" "L3465"
"4p6.14d" "2D" "5/2" "" "0.3926404" "" "0.0000014" "L3465"
"Sr III (4p6 1S<0>)" "Limit" "---" "" "0.40535519" "" "0.00000009" "L13983"
38 changes: 38 additions & 0 deletions src/rydstate/species/strontium_ion/potential_data.py
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from typing import ClassVar

from rydstate.species.potential import PotentialCoulomb, PotentialMarinescu1994


class PotentialCoulombStrontium87Ion(PotentialCoulomb):
species = "Sr87_ion"


class PotentialCoulombStrontium88Ion(PotentialCoulomb):
species = "Sr88_ion"


class _PotentialMarinescu1994StrontiumIonAbstract(PotentialMarinescu1994):
is_default = True
# these values are taken from
# Greene, Aymar (1991), https://doi.org/10.1103/PhysRevA.44.1773
# Note that the potential there is defined with Marinescu a_j = Greene \alpha_i as follows:
# a_1 = \alpha_1
# a_2 = \alpha_3
# a_3 = \alpha_2
# and a_4 = 0
alpha_c_marinescu_1994 = 7.5
r_c_dict_marinescu_1994: ClassVar = {0: 1.7965, 1: 1.3960, 2: 1.6820, 3: 1.0057}
model_potential_parameter_marinescu_1994: ClassVar = {
0: (3.4187, 1.5915, 4.7332, 0),
1: (3.3235, 1.5712, 2.2539, 0),
2: (3.2533, 1.5996, 3.2330, 0),
3: (5.3540, 5.6624, 7.9517, 0),
}


class PotentialMarinescu1994Strontium87Ion(_PotentialMarinescu1994StrontiumIonAbstract):
species = "Sr87_ion"


class PotentialMarinescu1994Strontium88Ion(_PotentialMarinescu1994StrontiumIonAbstract):
species = "Sr88_ion"
23 changes: 23 additions & 0 deletions src/rydstate/species/strontium_ion/sqdt_data.py
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from abc import ABC
from typing import ClassVar

from rydstate.species.sqdt import SQDT


class _SQDTStrontiumIon(SQDT, ABC):
is_default = True
# Sr II (Sr+) energy levels, referenced to the Sr+ ground state (4p6.5s 2S1/2)
nist_data_file = "nist_data.txt"

# https://physics.nist.gov/cgi-bin/ASD/ie.pl?spectra=Sr&units=1&at_num_out=on&el_name_out=on&seq_out=on&shells_out=on&level_out=on&e_out=0&unc_out=on&biblio=on
ionization_energy = (11.0302765, "eV")

quantum_defects: ClassVar = None
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class SQDTStrontium87Ion(_SQDTStrontiumIon):
species = "Sr87_ion"


class SQDTStrontium88Ion(_SQDTStrontiumIon):
species = "Sr88_ion"
8 changes: 4 additions & 4 deletions src/rydstate/species/ytterbium/element_properties_data.py
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Expand Up @@ -23,7 +23,8 @@ class ElementPropertiesYtterbium171(_ElementPropertiesYtterbiumAbstract):
str(rydberg_constant.u),
)

nuclear_dipole = 0.49367
# https://nds.iaea.org/nuclearmoments/isotope_measurement_results.php?A=171&Z=70
nuclear_dipole = 0.4923

Comment thread
johannes-moegerle marked this conversation as resolved.

class ElementPropertiesYtterbium173(_ElementPropertiesYtterbiumAbstract):
Expand All @@ -36,7 +37,8 @@ class ElementPropertiesYtterbium173(_ElementPropertiesYtterbiumAbstract):
str(rydberg_constant.u),
)

nuclear_dipole = -0.68
# https://nds.iaea.org/nuclearmoments/isotope_measurement_results.php?A=173&Z=70
nuclear_dipole = -0.6780


class ElementPropertiesYtterbium174(_ElementPropertiesYtterbiumAbstract):
Expand All @@ -48,5 +50,3 @@ class ElementPropertiesYtterbium174(_ElementPropertiesYtterbiumAbstract):
rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass_u),
str(rydberg_constant.u),
)

nuclear_dipole = 2.1
8 changes: 4 additions & 4 deletions src/rydstate/species/ytterbium_ion/element_properties_data.py
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Expand Up @@ -24,7 +24,8 @@ class ElementPropertiesYtterbium171Ion(_ElementPropertiesYtterbiumAbstractIon):
str(rydberg_constant.u),
)

nuclear_dipole = 0.49367
# https://nds.iaea.org/nuclearmoments/isotope_measurement_results.php?A=171&Z=70
nuclear_dipole = 0.4923


class ElementPropertiesYtterbium173Ion(_ElementPropertiesYtterbiumAbstractIon):
Expand All @@ -37,7 +38,8 @@ class ElementPropertiesYtterbium173Ion(_ElementPropertiesYtterbiumAbstractIon):
str(rydberg_constant.u),
)

nuclear_dipole = -0.68
# https://nds.iaea.org/nuclearmoments/isotope_measurement_results.php?A=173&Z=70
nuclear_dipole = -0.6780


class ElementPropertiesYtterbium174Ion(_ElementPropertiesYtterbiumAbstractIon):
Expand All @@ -49,5 +51,3 @@ class ElementPropertiesYtterbium174Ion(_ElementPropertiesYtterbiumAbstractIon):
rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass_u),
str(rydberg_constant.u),
)

nuclear_dipole = 2.1
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