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Attributes
Diagrams
Facets
Instances
Properties
Source
Used by
Imported schema hundb.xsd
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
Schema for specifying the quantum numbers for Hund's case (b) diatomic molecules
Properties
attribute form default: unqualified
element form default: qualified
Element hundb:QNs
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
A list of quantum numbers for Hund's case(b) diatomic molecules
Diagram
Diagram hundb_xsd.tmp#id1378 hundb_xsd.tmp#id1379 hundb_xsd.tmp#id1380 hundb_xsd.tmp#id1381 hundb_xsd.tmp#id1382 hundb_xsd.tmp#id1383 hundb_xsd.tmp#id1384 hundb_xsd.tmp#id1385 hundb_xsd.tmp#id1386 hundb_xsd.tmp#id1387 hundb_xsd.tmp#id1388 hundb_xsd.tmp#id1389 hundb_xsd.tmp#id1390 hundb_xsd.tmp#id1391 hundb_xsd.tmp#id1392 hundb_xsd.tmp#id1393 hundb_xsd.tmp#id1377
Type hundb:QNsType
Properties
content: complex
Used by
Complex Type hundb:Case
Model hundb:ElecStateLabel{0,1} , hundb:elecInv{0,1} , hundb:elecRefl{0,1} , hundb:Lambda{0,1} , hundb:S{0,1} , hundb:v{0,1} , hundb:J{0,1} , hundb:N{0,1} , hundb:SpinComponentLabel{0,1} , hundb:I{0,1} , hundb:F1{0,1} , hundb:F{0,1} , hundb:r{0,1} , hundb:parity{0,1} , hundb:kronigParity{0,1} , hundb:asSym{0,1}
Children hundb:ElecStateLabel, hundb:F, hundb:F1, hundb:I, hundb:J, hundb:Lambda, hundb:N, hundb:S, hundb:SpinComponentLabel, hundb:asSym, hundb:elecInv, hundb:elecRefl, hundb:kronigParity, hundb:parity, hundb:r, hundb:v
Instance
<hundb:QNs>
  <hundb:ElecStateLabel>{0,1}</hundb:ElecStateLabel>
  <hundb:elecInv>{0,1}</hundb:elecInv>
  <hundb:elecRefl>{0,1}</hundb:elecRefl>
  <hundb:Lambda>{0,1}</hundb:Lambda>
  <hundb:S>{0,1}</hundb:S>
  <hundb:v>{0,1}</hundb:v>
  <hundb:J>{0,1}</hundb:J>
  <hundb:N>{0,1}</hundb:N>
  <hundb:SpinComponentLabel>{0,1}</hundb:SpinComponentLabel>
  <hundb:I id="" nuclearSpinRef="">{0,1}</hundb:I>
  <hundb:F1 nuclearSpinRef="">{0,1}</hundb:F1>
  <hundb:F nuclearSpinRef="">{0,1}</hundb:F>
  <hundb:r name="">{0,1}</hundb:r>
  <hundb:parity>{0,1}</hundb:parity>
  <hundb:kronigParity>{0,1}</hundb:kronigParity>
  <hundb:asSym>{0,1}</hundb:asSym>
</hundb:QNs>
Source
<xs:element name="QNs" type="hundb:QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for Hund's case(b) diatomic molecules</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:ElecStateLabel
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The label of the electronic state: X, a, A, b, etc...
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="ElecStateLabel" type="xs:string" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The label of the electronic state: X, a, A, b, etc...</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:elecInv
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
Parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'g' or 'u'
Diagram
Diagram commonTypes_xsd.tmp#id1278
Type UGParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern u|g
Source
<xs:element name="elecInv" type="ctypes:UGParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'g' or 'u'</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:elecRefl
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
Parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system: '+' or '-'
Diagram
Diagram commonTypes_xsd.tmp#id1275
Type PMParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern \+|-
Source
<xs:element name="elecRefl" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system: '+' or '-'</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:Lambda
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The magnitude of the projection of the total electronic orbital angular momentum onto the internuclear axis
Diagram
Diagram
Type xs:nonNegativeInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Lambda" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The magnitude of the projection of the total electronic orbital angular momentum onto the internuclear axis</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:S
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The total electronic spin angular momentum quantum number
Diagram
Diagram commonTypes_xsd.tmp#id1262
Type AMType
Properties
content: simple
minOccurs: 0
Facets
pattern \d+(\.[0|5]?)?
Source
<xs:element name="S" type="ctypes:AMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The total electronic spin angular momentum quantum number</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:v
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The vibrational quantum number, v
Diagram
Diagram
Type xs:nonNegativeInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="v" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The vibrational quantum number, v</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:J
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin
Diagram
Diagram commonTypes_xsd.tmp#id1262
Type AMType
Properties
content: simple
minOccurs: 0
Facets
pattern \d+(\.[0|5]?)?
Source
<xs:element name="J" type="ctypes:AMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:N
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The quantum number associated with the total angular momentum excluding electronic and nuclear spin: J = N + S
Diagram
Diagram
Type xs:nonNegativeInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="N" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number associated with the total angular momentum excluding electronic and nuclear spin: J = N + S</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:SpinComponentLabel
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The positive integer x identifying the spin-component label, Fx, of the state: x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950
Diagram
Diagram
Type xs:positiveInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="SpinComponentLabel" type="xs:positiveInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The positive integer x identifying the spin-component label, Fx, of the state: x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:I
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two individual nuclear spin angular momenta: I = I1 + I2 + ...
Diagram
Diagram commonTypes_xsd.tmp#id1262 commonTypes_xsd.tmp#id1263 commonTypes_xsd.tmp#id1264 commonTypes_xsd.tmp#id1261
Type CoupledNuclearSpinAMType
Type hierarchy
Properties
content: complex
minOccurs: 0
Attributes
QName Type Fixed Default Use Annotation
id restriction of xs:string required
A label this coupled nuclear spin angular momentum quantum number
nuclearSpinRef restriction of xs:string required
A label identifying the nuclear spin to which an intermediate angular momentum is coupled
Source
<xs:element name="I" type="ctypes:CoupledNuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two individual nuclear spin angular momenta: I = I1 + I2 + ...</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:F1
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The quantum number, F1, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin. F1 may not be a good quantum number.
Diagram
Diagram commonTypes_xsd.tmp#id1262 commonTypes_xsd.tmp#id1266 commonTypes_xsd.tmp#id1265
Type NuclearSpinAMType
Type hierarchy
Properties
content: complex
minOccurs: 0
Attributes
QName Type Fixed Default Use Annotation
nuclearSpinRef restriction of xs:string required
A label identifying the nuclear spin to which an intermediate angular momentum is coupled
Source
<xs:element name="F1" type="ctypes:NuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number, F1, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin. F1 may not be a good quantum number.</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:F
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
The quantum number, F, associated with the total angular momentum including nuclear spin
Diagram
Diagram commonTypes_xsd.tmp#id1262 commonTypes_xsd.tmp#id1266 commonTypes_xsd.tmp#id1265
Type NuclearSpinAMType
Type hierarchy
Properties
content: complex
minOccurs: 0
Attributes
QName Type Fixed Default Use Annotation
nuclearSpinRef restriction of xs:string required
A label identifying the nuclear spin to which an intermediate angular momentum is coupled
Source
<xs:element name="F" type="ctypes:NuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number, F, associated with the total angular momentum including nuclear spin</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:r
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
A named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.
Diagram
Diagram commonTypes_xsd.tmp#id1257 commonTypes_xsd.tmp#id1256
Type RankingType
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Attributes
QName Type Fixed Default Use Annotation
name required
a string identifying this ranking index
Source
<xs:element name="r" type="ctypes:RankingType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>A named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:parity
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
Total parity with respect to inversion through the molecular centre of mass in the laboratory coordinate system
Diagram
Diagram commonTypes_xsd.tmp#id1275
Type PMParityType
Properties
content: simple
minOccurs: 0
Facets
pattern \+|-
Source
<xs:element name="parity" type="ctypes:PMParityType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>Total parity with respect to inversion through the molecular centre of mass in the laboratory coordinate system</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:kronigParity
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
Kronig parity ('e' or 'f')
Diagram
Diagram commonTypes_xsd.tmp#id1277
Type EFParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern e|f
Source
<xs:element name="kronigParity" type="ctypes:EFParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Kronig parity ('e' or 'f')</xs:documentation>
  </xs:annotation>
</xs:element>
Element hundb:QNsType / hundb:asSym
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Annotations
Symmetry of the rovibronic wavefunction for diatomic molecules with a centre of inversion: a or s such that the total wavefunction including nuclear spin is symmetric or antisymmetric under permutation of the identical nuclei, according to whether they are bosons or fermions respectively.
Diagram
Diagram commonTypes_xsd.tmp#id1276
Type ASParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern a|s
Source
<xs:element name="asSym" type="ctypes:ASParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Symmetry of the rovibronic wavefunction for diatomic molecules with a centre of inversion: a or s such that the total wavefunction including nuclear spin is symmetric or antisymmetric under permutation of the identical nuclei, according to whether they are bosons or fermions respectively.</xs:documentation>
  </xs:annotation>
</xs:element>
Complex Type hundb:QNsType
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Diagram
Diagram hundb_xsd.tmp#id1378 hundb_xsd.tmp#id1379 hundb_xsd.tmp#id1380 hundb_xsd.tmp#id1381 hundb_xsd.tmp#id1382 hundb_xsd.tmp#id1383 hundb_xsd.tmp#id1384 hundb_xsd.tmp#id1385 hundb_xsd.tmp#id1386 hundb_xsd.tmp#id1387 hundb_xsd.tmp#id1388 hundb_xsd.tmp#id1389 hundb_xsd.tmp#id1390 hundb_xsd.tmp#id1391 hundb_xsd.tmp#id1392 hundb_xsd.tmp#id1393
Used by
Element hundb:QNs
Model hundb:ElecStateLabel{0,1} , hundb:elecInv{0,1} , hundb:elecRefl{0,1} , hundb:Lambda{0,1} , hundb:S{0,1} , hundb:v{0,1} , hundb:J{0,1} , hundb:N{0,1} , hundb:SpinComponentLabel{0,1} , hundb:I{0,1} , hundb:F1{0,1} , hundb:F{0,1} , hundb:r{0,1} , hundb:parity{0,1} , hundb:kronigParity{0,1} , hundb:asSym{0,1}
Children hundb:ElecStateLabel, hundb:F, hundb:F1, hundb:I, hundb:J, hundb:Lambda, hundb:N, hundb:S, hundb:SpinComponentLabel, hundb:asSym, hundb:elecInv, hundb:elecRefl, hundb:kronigParity, hundb:parity, hundb:r, hundb:v
Source
<xs:complexType name="QNsType">
  <xs:sequence>
    <!-- ElecStateLabel -->
    <xs:element name="ElecStateLabel" type="xs:string" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The label of the electronic state: X, a, A, b, etc...</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- elecInv -->
    <xs:element name="elecInv" type="ctypes:UGParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'g' or 'u'</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- elecRefl -->
    <xs:element name="elecRefl" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system: '+' or '-'</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- Lambda -->
    <xs:element name="Lambda" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The magnitude of the projection of the total electronic orbital angular momentum onto the internuclear axis</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- S -->
    <xs:element name="S" type="ctypes:AMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The total electronic spin angular momentum quantum number</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- v -->
    <xs:element name="v" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The vibrational quantum number, v</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- J -->
    <xs:element name="J" type="ctypes:AMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- N -->
    <xs:element name="N" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number associated with the total angular momentum excluding electronic and nuclear spin: J = N + S</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- Spin component label, Fx -->
    <xs:element name="SpinComponentLabel" type="xs:positiveInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The positive integer x identifying the spin-component label, Fx, of the state: x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- I -->
    <xs:element name="I" type="ctypes:CoupledNuclearSpinAMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two individual nuclear spin angular momenta: I = I1 + I2 + ...</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- F1 -->
    <xs:element name="F1" type="ctypes:NuclearSpinAMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number, F1, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin. F1 may not be a good quantum number.</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- F -->
    <xs:element name="F" type="ctypes:NuclearSpinAMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number, F, associated with the total angular momentum including nuclear spin</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- r -->
    <xs:element name="r" type="ctypes:RankingType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>A named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- parity -->
    <xs:element name="parity" type="ctypes:PMParityType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>Total parity with respect to inversion through the molecular centre of mass in the laboratory coordinate system</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- kronigParity -->
    <xs:element name="kronigParity" type="ctypes:EFParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Kronig parity ('e' or 'f')</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- asSym -->
    <xs:element name="asSym" type="ctypes:ASParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Symmetry of the rovibronic wavefunction for diatomic molecules with a centre of inversion: a or s such that the total wavefunction including nuclear spin is symmetric or antisymmetric under permutation of the identical nuclei, according to whether they are bosons or fermions respectively.</xs:documentation>
      </xs:annotation>
    </xs:element>
  </xs:sequence>
</xs:complexType>
Complex Type hundb:ThisCase
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Diagram
Diagram commonTypes_xsd.tmp#id592 commonTypes_xsd.tmp#id591 hundb_xsd.tmp#id1395
Type restriction of BaseCase
Type hierarchy
Properties
abstract: true
Used by
Complex Type hundb:Case
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string hundb required
Source
<xs:complexType name="ThisCase" abstract="true">
  <xs:complexContent>
    <xs:restriction base="ctypes:BaseCase">
      <xs:attribute name="caseID" type="xs:string" use="required" fixed="hundb"/>
    </xs:restriction>
  </xs:complexContent>
</xs:complexType>
Complex Type hundb:Case
Namespace http://vamdc.org/xml/xsams/1.0/cases/hundb
Diagram
Diagram commonTypes_xsd.tmp#id592 commonTypes_xsd.tmp#id591 hundb_xsd.tmp#id1395 hundb_xsd.tmp#id1394 hundb_xsd.tmp#id1376
Type extension of hundb:ThisCase
Type hierarchy
Model hundb:QNs
Children hundb:QNs
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string hundb required
Source
<xs:complexType name="Case">
  <xs:complexContent>
    <xs:extension base="hundb:ThisCase">
      <xs:sequence>
        <xs:element ref="hundb:QNs" minOccurs="1" maxOccurs="1"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Attribute hundb:ThisCase / @caseID
Namespace No namespace
Type xs:string
Properties
use: required
fixed: hundb
Used by
Complex Type hundb:ThisCase
Source
<xs:attribute name="caseID" type="xs:string" use="required" fixed="hundb"/>