From c6dc90cdbf0b81b782e1a380038f42c2ad66b1f4 Mon Sep 17 00:00:00 2001 From: woutdenolf Date: Sun, 11 Feb 2024 17:03:06 +0100 Subject: [PATCH 1/3] improve NXelectron_level --- base_classes/NXelectron_level.nxdl.xml | 28 +++++++++++++++++--------- 1 file changed, 19 insertions(+), 9 deletions(-) diff --git a/base_classes/NXelectron_level.nxdl.xml b/base_classes/NXelectron_level.nxdl.xml index 97ed107ee6..7025489043 100644 --- a/base_classes/NXelectron_level.nxdl.xml +++ b/base_classes/NXelectron_level.nxdl.xml @@ -30,32 +30,42 @@ xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd" > - TODO ??? levels of electrons in atoms. + Electron energy levels in atoms for spectroscopy. - TODO Name of the atomic orbital in IUPAC or X-ray notation. + Electron energy level for spectroscopy in IUPAC notation. - The corresponding atomic notation *nlj* is also given, where *n* the principal quantum number, - *l* the orbital angular momentum quantum number (expressed with letters s, p, d, ...) and *j = l + s* - (*s=±½* the spin quantum number). + The corresponding *nlj* notation is also given, where *n* the principal quantum number (shell), + *l* the azimuthal quantum number (subshell, expressed with letters *s=0*, *p=1*, *d=2*, ...) + and *j = l + s* (*s=±½* the spin quantum number). - 1s1/2 - 2s1/2 + 1s + 2s 2p1/2 2p3/2 - 3s1/2 + 3s 3p1/2 3p3/2 3d3/2 3d5/2 - 4s1/2 + 4s 4p1/2 4p3/2 4d3/2 4d5/2 4f5/2 4f7/2 + 5s + 5p1/2 + 5p3/2 + 5d3/2 + 5d5/2 + 5f5/2 + 5f7/2 + 6s + 6p1/2 + 6p3/2 From 7d262472f3ec9dea1bb0cd435a533de488a71ffc Mon Sep 17 00:00:00 2001 From: woutdenolf Date: Tue, 13 Feb 2024 11:43:12 +0100 Subject: [PATCH 2/3] use X-ray level --- applications/NXxas_new.nxdl.xml | 4 ++-- ...electron_level.nxdl.xml => NXxray_level.nxdl.xml} | 12 +++++++++--- 2 files changed, 11 insertions(+), 5 deletions(-) rename base_classes/{NXelectron_level.nxdl.xml => NXxray_level.nxdl.xml} (85%) diff --git a/applications/NXxas_new.nxdl.xml b/applications/NXxas_new.nxdl.xml index e6864bdb83..449859d32f 100644 --- a/applications/NXxas_new.nxdl.xml +++ b/applications/NXxas_new.nxdl.xml @@ -110,7 +110,7 @@ Excited element - + Excited electron level @@ -121,7 +121,7 @@ The emission lines are described as a list of names of the form *"INITIAL-FINAL"* where *INITAL* and *FINAL* are electron levels - as listed for :ref:`here </NXelectron_level/name-field>`. + as listed for :ref:`here </NXxray_level/name-field>`. diff --git a/base_classes/NXelectron_level.nxdl.xml b/base_classes/NXxray_level.nxdl.xml similarity index 85% rename from base_classes/NXelectron_level.nxdl.xml rename to base_classes/NXxray_level.nxdl.xml index 7025489043..3160791153 100644 --- a/base_classes/NXelectron_level.nxdl.xml +++ b/base_classes/NXxray_level.nxdl.xml @@ -22,7 +22,7 @@ # For further information, see http://www.nexusformat.org --> - Electron energy levels in atoms for spectroscopy. + + The electronic state of an atom occurring as initial or final state of a process involving the absorption or emission of x-ray radiation. + - Electron energy level for spectroscopy in IUPAC notation. + Name of the *X-ray level* as recommended by `IUPAC <https://doi.org/10.1002/xrs.1300200308>`_. The corresponding *nlj* notation is also given, where *n* the principal quantum number (shell), *l* the azimuthal quantum number (subshell, expressed with letters *s=0*, *p=1*, *d=2*, ...) @@ -66,6 +68,10 @@ 6s 6p1/2 6p3/2 + 6d3/2 + 6d5/2 + 6f5/2 + 6f7/2 From 02e43f723f98611a23c2cbc929bc37d993cac7ab Mon Sep 17 00:00:00 2001 From: woutdenolf Date: Wed, 14 Feb 2024 00:35:13 +0100 Subject: [PATCH 3/3] add more documentation --- base_classes/NXxray_level.nxdl.xml | 83 +++++++++++++++++------------- 1 file changed, 48 insertions(+), 35 deletions(-) diff --git a/base_classes/NXxray_level.nxdl.xml b/base_classes/NXxray_level.nxdl.xml index 3160791153..7ef382915b 100644 --- a/base_classes/NXxray_level.nxdl.xml +++ b/base_classes/NXxray_level.nxdl.xml @@ -31,47 +31,60 @@ xsi:schemaLocation="http://definition.nexusformat.org/nxdl/3.1 ../nxdl.xsd" > - The electronic state of an atom occurring as initial or final state of a process involving the absorption or emission of x-ray radiation. + The electronic state of an atom occurring as initial or final state of a process + involving the absorption or emission of X-ray radiation. + + The energy of an atom with one missing electron is referred to as an *X-ray level*. It is a + multi-electronic state which occurs as a result of the photoemission of one electron. - Name of the *X-ray level* as recommended by `IUPAC <https://doi.org/10.1002/xrs.1300200308>`_. + The *X-ray level* name as recommended by `IUPAC <https://doi.org/10.1002/xrs.1300200308>`_. + + The corresponding :math:`nl_{j}^{-1}` notation of the electron configuration is also provided: + + * *n* the principal quantum number (shell) + * *l* the orbital angular momentum quantum number (subshell, expressed with letters *s=0*, *p=1*, *d=2*, ...) + * *j = l + s* the total angular momentum (spin-orbit splitting) + * *s=±½* the spin angular momentum quantum number + * :math:`^{-1}` refers to one missing electron - The corresponding *nlj* notation is also given, where *n* the principal quantum number (shell), - *l* the azimuthal quantum number (subshell, expressed with letters *s=0*, *p=1*, *d=2*, ...) - and *j = l + s* (*s=±½* the spin quantum number). + The subshell energy levels are split due to the unpaired electron left behind after photoemission of + one electron, that may have a parallel or antiparallel alignment to the orbital momentum. - 1s - 2s - 2p1/2 - 2p3/2 - 3s - 3p1/2 - 3p3/2 - 3d3/2 - 3d5/2 - 4s - 4p1/2 - 4p3/2 - 4d3/2 - 4d5/2 - 4f5/2 - 4f7/2 - 5s - 5p1/2 - 5p3/2 - 5d3/2 - 5d5/2 - 5f5/2 - 5f7/2 - 6s - 6p1/2 - 6p3/2 - 6d3/2 - 6d5/2 - 6f5/2 - 6f7/2 + :math:`1s^{-1}` + :math:`2s^{-1}` + :math:`2p_{1/2}^{-1}` + :math:`2p_{3/2}^{-1}` + :math:`3s^{-1}` + :math:`3p_{1/2}^{-1}` + :math:`3p_{3/2}^{-1}` + :math:`3d_{3/2}^{-1}` + :math:`3d_{5/2}^{-1}` + :math:`4s^{-1}` + :math:`4p_{1/2}^{-1}` + :math:`4p_{3/2}^{-1}` + :math:`4d_{3/2}^{-1}` + :math:`4d_{5/2}^{-1}` + :math:`4f_{5/2}^{-1}` + :math:`4f_{7/2}^{-1}` + :math:`5s^{-1}` + :math:`5p_{1/2}^{-1}` + :math:`5p_{3/2}^{-1}` + :math:`5d_{3/2}^{-1}` + :math:`5d_{5/2}^{-1}` + :math:`5f_{5/2}^{-1}` + :math:`5f_{7/2}^{-1}` + :math:`5g_{7/2}^{-1}` + :math:`5g_{9/2}^{-1}` + :math:`6s^{-1}` + :math:`6p_{1/2}^{-1}` + :math:`6p_{3/2}^{-1}` + :math:`6d_{3/2}^{-1}` + :math:`6d_{5/2}^{-1}` + :math:`6f_{5/2}^{-1}` + :math:`6f_{7/2}^{-1}`