From c36bdb7db575f0ef6abd2a37e8278af91fa85e30 Mon Sep 17 00:00:00 2001 From: Lukasz Mentel Date: Tue, 12 Nov 2024 00:17:16 +0100 Subject: [PATCH] [ENH] Add Robles-Bartolotti and Gunnarsson-Lundqvist electronegativities (#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 | 26 +- ...de7bf_add_gl_and_rb_electronegativities.py | 29 ++ .../_static/img/en_gunnarsson_lundqvist.png | Bin 0 -> 72500 bytes .../_static/img/en_robles_bartolotti.png | Bin 0 -> 70967 bytes docs/source/data.rst | 418 +++++++++--------- docs/source/electronegativity.rst | 38 +- docs/source/references.bib | 26 ++ mendeleev/elements.db | Bin 2970624 -> 2979840 bytes mendeleev/fetch.py | 4 +- mendeleev/models.py | 4 + mendeleev/vis/plotly.py | 4 +- 11 files changed, 327 insertions(+), 222 deletions(-) create mode 100644 alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py create mode 100644 docs/source/_static/img/en_gunnarsson_lundqvist.png create mode 100644 docs/source/_static/img/en_robles_bartolotti.png diff --git a/README.md b/README.md index fd0d98d7..6cb43ad7 100644 --- a/README.md +++ b/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 diff --git a/alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py b/alembic/versions/55a636dde7bf_add_gl_and_rb_electronegativities.py new file mode 100644 index 00000000..731132d4 --- /dev/null +++ b/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") \ No newline at end of file diff --git a/docs/source/_static/img/en_gunnarsson_lundqvist.png b/docs/source/_static/img/en_gunnarsson_lundqvist.png new file mode 100644 index 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zfml77(qJq5?&fbTQx(8yI4eG=0^q{rqDO;5Yy1iL#=a8q)O+fd?I)VTrq}ac-&|n7 zno!Mi|BOb>WB9zfY2W&H!Uz_0=h=I)G`^*c!?BEPslsfX`F!+uQ{&E@q<7%CNBS&!~ z*Bjqo%k8gMcn$DIr}EIszwY*Htl%mNV0^WL2l^b}*X2+D;Ll$_0?Wgt|GlFAU26Zh$xv5IUTe5Zk#Butf`7-37#=P<` - :ref:`Ghosh ` +- :ref:`Gunnarsson-Lundqvist ` - :ref:`Miedema ` - :ref:`Pauling ` +- :ref:`Robles-Bartolotti ` -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 `: - :ref:`Allred-Rochow ` @@ -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 diff --git a/docs/source/references.bib b/docs/source/references.bib index 1a034ec7..4af2aa5f 100644 --- a/docs/source/references.bib +++ b/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} } \ No newline at end of file diff --git a/mendeleev/elements.db b/mendeleev/elements.db index 95121503bd200e4d11a204a9915fbe43cb686c0d..a8d67663634b64b578cbcc8e2a948c2a57056bab 100644 GIT binary patch delta 5706 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zO{a>Ht-4nAzZmMx6N>BCp@wCN>oVRtGpT!;izGw|cpmS;HRRZU)4}!cuz8DIJ^uxH C!CR34 diff --git a/mendeleev/fetch.py b/mendeleev/fetch.py index 57a8a628..f3335211 100644 --- a/mendeleev/fetch.py +++ b/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) diff --git a/mendeleev/models.py b/mendeleev/models.py index fec214c7..15aae0bc 100644 --- a/mendeleev/models.py +++ b/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, } diff --git a/mendeleev/vis/plotly.py b/mendeleev/vis/plotly.py index f1c6846c..51a0479b 100644 --- a/mendeleev/vis/plotly.py +++ b/mendeleev/vis/plotly.py @@ -172,6 +172,7 @@ 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, @@ -179,7 +180,7 @@ def plot_scale(data: pd.DataFrame, scale: str): 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