[ENH] Add Robles-Bartolotti and Gunnarsson-Lundqvist electronegativit…

…ies (#208)

* fetch new electronegativities

* add electronegativity scales

* update data docs

* update readme

* update electronegativity docs page

* update electronegativity plotting function

* fix img file name

README.md

@@ -182,18 +182,20 @@ important entries are listed:
 
 ### Electronegativity scales
 
--   Allen
--   Allred & Rochow
--   Cottrell & Sutton
--   Ghosh
--   Gordy
--   Li & Xue
--   Nagle
--   Martynov & Batsanov
--   Miedema
--   Mulliken
--   Pauling
--   Sanderson
+- Allen
+- Allred & Rochow
+- Cottrell & Sutton
+- Ghosh
+- Gordy
+- Gunnarsson-Lundqvist
+- Li & Xue
+- Nagle
+- Martynov & Batsanov
+- Miedema
+- Mulliken
+- Pauling
+- Robles-Bartolotti
+- Sanderson
 
 ### Descriptive properties
 

alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py

@@ -0,0 +1,29 @@
+"""add GL and RB electronegativities
+
+Revision ID: 55a636dde7bf
+Revises: db2973cd13af
+Create Date: 2024-11-10 21:39:28.836892
+
+"""
+
+# revision identifiers, used by Alembic.
+revision = '55a636dde7bf'
+down_revision = 'db2973cd13af'
+branch_labels = None
+depends_on = None
+
+from alembic import op
+import sqlalchemy as sa
+
+
+def upgrade():
+
+    op.add_column("elements", sa.Column("en_gunnarsson_lundqvist", sa.Float))
+    op.add_column("elements", sa.Column("en_robles_bartolotti", sa.Float))
+
+
+def downgrade():
+
+    with op.batch_alter_table("elements") as batch_op:
+        batch_op.drop_column("en_gunnarsson_lundqvist")
+        batch_op.drop_column("en_robles_bartolotti")

docs/source/electronegativity.rst

@@ -16,10 +16,12 @@ appropriate formulas. The following scales are stored:
 
 - :ref:`Allen <allen_en>`
 - :ref:`Ghosh <ghosh_en>`
+- :ref:`Gunnarsson-Lundqvist <gunnarsson_lundqvist_en>`
 - :ref:`Miedema <miedema_en>`
 - :ref:`Pauling <pauling_en>`
+- :ref:`Robles-Bartolotti <robles_bartolotti_en>`
 
-Moreover there are electronegativity scales that can be computed from their
+Moreover, there are electronegativity scales that can be computed from their
 respective definition and the atomic properties available in :ref:`mendeleev <mendeleev>`:
 
 - :ref:`Allred-Rochow <allred-rochow_en>`
@@ -181,6 +183,23 @@ Graph
    :alt: Gordy's electronegativity scale
    :align: center
 
+.. _gunnarsson_lundqvist_en:
+
+Gunnarsson-Lundqvist
+====================
+
+The electronegativities calculated by Robles and Bartolotti :cite:`RoblesBartolotti1984` used a spin polarized
+density functional theory. Here the values using the Gunnarsson-Lundqvist :cite:`GunnarssonLundqvist1979`
+approximation to the exchange-correlation functional are tabulated.
+
+Graph
+-----
+
+.. image:: _static/img/en_gunnarsson_lundqvist.png
+   :width: 100%
+   :alt: Gunnarsson-Lundqvist's electronegativity scale
+   :align: center
+
 .. _li_xue_en:
 
 Li and Xue
@@ -349,6 +368,23 @@ Graph
    :alt: Pauling's electronegativity scale
    :align: center
 
+.. _robles_bartolotti_en:
+
+Robles-Bartolotti
+=================
+
+The electronegativities calculated by Robles and Bartolotti :cite:`RoblesBartolotti1984` used a spin polarized
+density functional theory. Here the values using the :math:`X_{\alpha}` approximation to the exchange-correlation
+functional are tabulated.
+
+Graph
+-----
+
+.. image:: _static/img/en_robles_bartolotti.png
+   :width: 100%
+   :alt: Robles-Bartolotti's electronegativity scale
+   :align: center
+
 .. _sanderson_en:
 
 Sanderson

docs/source/references.bib

@@ -898,4 +898,30 @@ @book{deboer1988cohesion
   place     = {Netherlands},
   publisher = {North-Holland},
   year      = {1988}
+}
+@article{GunnarssonLundqvist1979,
+  title     = {Descriptions of exchange and correlation effects in inhomogeneous electron systems},
+  author    = {Gunnarsson, O. and Jonson, M. and Lundqvist, B. I.},
+  journal   = {Phys. Rev. B},
+  volume    = {20},
+  issue     = {8},
+  pages     = {3136--3164},
+  numpages  = {0},
+  year      = {1979},
+  month     = {Oct},
+  publisher = {American Physical Society},
+  doi       = {10.1103/PhysRevB.20.3136},
+  url       = {https://link.aps.org/doi/10.1103/PhysRevB.20.3136}
+}
+@article{RoblesBartolotti1984,
+  author  = {Robles, Juvencio and Bartolotti, Libero J.},
+  title   = {Electronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theory},
+  journal = {Journal of the American Chemical Society},
+  volume  = {106},
+  number  = {13},
+  pages   = {3723-3727},
+  year    = {1984},
+  doi     = {10.1021/ja00325a003},
+  url     = {https://doi.org/10.1021/ja00325a003},
+  eprint  = {https://doi.org/10.1021/ja00325a003}
 }

mendeleev/fetch.py

@@ -104,10 +104,12 @@ def fetch_electronegativities(scales: List[str] = None) -> pd.DataFrame:
         Element.atomic_number,
         Element.symbol,
         Element.covalent_radius_pyykko.label("radius"),
-        Element.en_pauling.label("Pauling"),
         Element.en_allen.label("Allen"),
         Element.en_ghosh.label("Ghosh"),
+        Element.en_gunnarsson_lundqvist.label("Gunnarsson-Lundqvist"),
         Element.en_miedema.label("Miedema"),
+        Element.en_pauling.label("Pauling"),
+        Element.en_robles_bartolotti.label("Robles-Bartolotti"),
     ).order_by("atomic_number")
     df = pd.read_sql_query(query.statement.compile(dialect=sqlite.dialect()), engine)
 

mendeleev/models.py

@@ -184,6 +184,8 @@ class Element(Base):
     en_ghosh = Column(Float)
     en_miedema = Column(Float)
     en_pauling = Column(Float)
+    en_gunnarsson_lundqvist = Column(Float)
+    en_robles_bartolotti = Column(Float)
     econf = Column("electronic_configuration", String)
     evaporation_heat = Column(Float)
     fusion_heat = Column(Float)
@@ -522,12 +524,14 @@ def electronegativity_scales(self, name: str = None) -> Union[Callable, List[str
             "cottrell-sutton": self.electronegativity_cottrell_sutton,
             "ghosh": self.electronegativity_ghosh,
             "gordy": self.electronegativity_gordy,
+            "gunnarsson-lundqvist": self.en_gunnarsson_lundqvist,
             "li-xue": self.electronegativity_li_xue,
             "martynov-batsanov": self.electronegativity_martynov_batsanov,
             "miedema": self.en_miedema,
             "mulliken": self.electronegativity_mulliken,
             "nagle": self.electronegativity_nagle,
             "pauling": self.electronegativity_pauling,
+            "robles-bartolotti": self.en_robles_bartolotti,
             "sanderson": self.electronegativity_sanderson,
         }
 

mendeleev/vis/plotly.py

@@ -172,14 +172,15 @@ def plot_scale(data: pd.DataFrame, scale: str):
         data: DataFrame with the electronegativity data, obtained from :func:`fetch.fetch_electronegativities`
         scale: Electronegativity scale to plot
     """
+    scale_name = "-".join(map(str.capitalize, scale.strip("en_").split("_")))
     fig = px.scatter(
         data,
         y=scale,
         template="plotly_white",
         height=600,
         width=1400,
         text="symbol",
-        title=f"{scale}'s Electronegativity",
+        title=f"{scale_name}'s Electronegativity",
     )
     fig.update_traces(
         textposition="top center",
@@ -188,4 +189,5 @@ def plot_scale(data: pd.DataFrame, scale: str):
     )
     fig.update_layout(font={"size": 12})
     fig.update_xaxes(title_text="Atomic Number", zeroline=False, range=[0, 119])
+    fig.update_yaxes(title_text=f"{scale_name}")
     return fig