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Attributes
Diagrams
Facets
Identity Constraints
Instances
Properties
Source
Used by
Imported schema stcs.xsd
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
Schema for specifying the quantum numbers of closed-shell, symmetric top molecules
Properties
attribute form default: unqualified
element form default: qualified
Element stcs:QNs
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
A list of quantum numbers for closed-shell, symmetric top molecules
Diagram
Diagram stcs_xsd.tmp#id1517 stcs_xsd.tmp#id1518 stcs_xsd.tmp#id1519 stcs_xsd.tmp#id1520 stcs_xsd.tmp#id1521 stcs_xsd.tmp#id1522 stcs_xsd.tmp#id1523 stcs_xsd.tmp#id1524 stcs_xsd.tmp#id1525 stcs_xsd.tmp#id1526 stcs_xsd.tmp#id1527 stcs_xsd.tmp#id1528 stcs_xsd.tmp#id1529 stcs_xsd.tmp#id1516
Type stcs:QNsType
Properties
content: complex
Used by
Complex Type stcs:Case
Model stcs:ElecStateLabel{0,1} , stcs:vi* , stcs:li* , stcs:vibInv{0,1} , stcs:vibSym{0,1} , stcs:J{0,1} , stcs:K{0,1} , stcs:rotSym{0,1} , stcs:I{0,1} , stcs:Fj* , stcs:F{0,1} , stcs:r* , stcs:parity{0,1}
Children stcs:ElecStateLabel, stcs:F, stcs:Fj, stcs:I, stcs:J, stcs:K, stcs:li, stcs:parity, stcs:r, stcs:rotSym, stcs:vi, stcs:vibInv, stcs:vibSym
Instance
<stcs:QNs>
  <stcs:ElecStateLabel>{0,1}</stcs:ElecStateLabel>
  <stcs:vi mode="">{0,unbounded}</stcs:vi>
  <stcs:li mode="">{0,unbounded}</stcs:li>
  <stcs:vibInv>{0,1}</stcs:vibInv>
  <stcs:vibSym group="">{0,1}</stcs:vibSym>
  <stcs:J>{0,1}</stcs:J>
  <stcs:K>{0,1}</stcs:K>
  <stcs:rotSym group="">{0,1}</stcs:rotSym>
  <stcs:I nuclearSpinRef="">{0,1}</stcs:I>
  <stcs:Fj j="" nuclearSpinRef="">{0,unbounded}</stcs:Fj>
  <stcs:F nuclearSpinRef="">{0,1}</stcs:F>
  <stcs:r name="">{0,unbounded}</stcs:r>
  <stcs:parity>{0,1}</stcs:parity>
</stcs:QNs>
Source
<xs:element name="QNs" type="stcs:QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for closed-shell, symmetric top molecules</xs:documentation>
  </xs:annotation>
  <!-- the name attribute to r must be unique within each state -->
  <xs:unique name="r-name">
    <xs:selector xpath="stcs:r"/>
    <xs:field xpath="@name"/>
  </xs:unique>
  <!-- the mode index of Vi and li must be unique within each state -->
  <xs:unique name="vi-mode">
    <xs:selector xpath="stcs:vi"/>
    <xs:field xpath="@mode"/>
  </xs:unique>
  <xs:unique name="li-mode">
    <xs:selector xpath="stcs:li"/>
    <xs:field xpath="@mode"/>
  </xs:unique>
  <!-- the spin ref of Fj must be unique within each state -->
  <xs:unique name="Fj-spinref">
    <xs:selector xpath="stcs:Fj"/>
    <xs:field xpath="@nuclearSpinRef"/>
  </xs:unique>
  <!-- the j of Fj must be unique within each state -->
  <xs:unique name="Fj-ref">
    <xs:selector xpath="stcs:Fj"/>
    <xs:field xpath="@j"/>
  </xs:unique>
</xs:element>
Element stcs:QNsType / stcs:ElecStateLabel
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
The label of the electronic state: X, a, A, b, etc...
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Source
<xs:element name="ElecStateLabel" type="xs:string" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>The label of the electronic state: X, a, A, b, etc...</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:vi
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
A vibrational quantum number, v_i
Diagram
Diagram commonTypes_xsd.tmp#id1250 commonTypes_xsd.tmp#id1249
Type VibrationalQNType
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Attributes
QName Type Fixed Default Use Annotation
mode xs:nonNegativeInteger required
The label identifying the normal mode of this vibrational quantum number
Source
<xs:element name="vi" type="ctypes:VibrationalQNType" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>A vibrational quantum number, v_i</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:li
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
A quantum number, l_i, associated with the vibrational angular momentum of the nu_i normal mode
Diagram
Diagram commonTypes_xsd.tmp#id1252 commonTypes_xsd.tmp#id1251
Type VibrationalAMQNType
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Attributes
QName Type Fixed Default Use Annotation
mode xs:nonNegativeInteger required
The label identifying the degenerate normal mode that this vibrational angular momentum quantum number applies to
Source
<xs:element name="li" type="ctypes:VibrationalAMQNType" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>A quantum number, l_i, associated with the vibrational angular momentum of the nu_i normal mode</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:vibInv
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'a' or 's'
Diagram
Diagram commonTypes_xsd.tmp#id1256
Type ASParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern a|s
Source
<xs:element name="vibInv" type="ctypes:ASParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'a' or 's'</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:vibSym
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
Symmetry species of the rotational wavefunction, in some appropriate symmetry group
Diagram
Diagram commonTypes_xsd.tmp#id1254 commonTypes_xsd.tmp#id1253
Type SymmetrySpeciesType
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Attributes
QName Type Fixed Default Use Annotation
group optional
a string identifying the symmetry group this species belongs to
Source
<xs:element name="vibSym" type="ctypes:SymmetrySpeciesType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Symmetry species of the rotational wavefunction, in some appropriate symmetry group</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:J
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin
Diagram
Diagram
Type xs:nonNegativeInteger
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Source
<xs:element name="J" type="xs:nonNegativeInteger" minOccurs="0" maxOccurs="1">
  <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 stcs:QNsType / stcs:K
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
The quantum number, K, associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis
Diagram
Diagram
Type xs:nonNegativeInteger
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Source
<xs:element name="K" type="xs:nonNegativeInteger" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>The quantum number, K, associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:rotSym
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
Symmetry species of the rotational wavefunction, in some appropriate symmetry group
Diagram
Diagram commonTypes_xsd.tmp#id1254 commonTypes_xsd.tmp#id1253
Type SymmetrySpeciesType
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Attributes
QName Type Fixed Default Use Annotation
group optional
a string identifying the symmetry group this species belongs to
Source
<xs:element name="rotSym" type="ctypes:SymmetrySpeciesType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Symmetry species of the rotational wavefunction, in some appropriate symmetry group</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:I
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two or more individual nuclear spin angular momenta: I = I1 + I2 + ...
Diagram
Diagram commonTypes_xsd.tmp#id1245 commonTypes_xsd.tmp#id1246 commonTypes_xsd.tmp#id1244
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="I" type="ctypes:NuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two or more individual nuclear spin angular momenta: I = I1 + I2 + ...</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:Fj
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
The quantum number, F_j, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin (F_j may not be a good quantum number)
Diagram
Diagram commonTypes_xsd.tmp#id1245 commonTypes_xsd.tmp#id1246 commonTypes_xsd.tmp#id1244 commonTypes_xsd.tmp#id1248 commonTypes_xsd.tmp#id1247
Type NuclearSpinIntermediateAMType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Attributes
QName Type Fixed Default Use Annotation
j xs:positiveInteger required
An integer label, j, identifying Fj, an intermediate 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="Fj" type="ctypes:NuclearSpinIntermediateAMType" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>The quantum number, F_j, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin (F_j may not be a good quantum number)</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:F
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
The quantum number, F, associated with the total angular momentum including nuclear spin
Diagram
Diagram commonTypes_xsd.tmp#id1245 commonTypes_xsd.tmp#id1246 commonTypes_xsd.tmp#id1244
Type NuclearSpinAMType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
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" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>The quantum number, F, associated with the total angular momentum including nuclear spin</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:r
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
A named ranking index for states of the same symmetry that can't be or haven't been differentiated any other way: r=1,2,... It is possible to have more than one r defining a state, but their name attributes have to be unique.
Diagram
Diagram commonTypes_xsd.tmp#id1243 commonTypes_xsd.tmp#id1242
Type RankingType
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
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="unbounded">
  <xs:annotation>
    <xs:documentation>A named ranking index for states of the same symmetry that can't be or haven't been differentiated any other way: r=1,2,... It is possible to have more than one r defining a state, but their name attributes have to be unique.</xs:documentation>
  </xs:annotation>
</xs:element>
Element stcs:QNsType / stcs:parity
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Annotations
Total parity with respect to inversion through the molecular centre of mass in the laboratory coordinate system
Diagram
Diagram commonTypes_xsd.tmp#id1255
Type PMParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern \+|-
Source
<xs:element name="parity" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
  <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>
Complex Type stcs:QNsType
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Diagram
Diagram stcs_xsd.tmp#id1517 stcs_xsd.tmp#id1518 stcs_xsd.tmp#id1519 stcs_xsd.tmp#id1520 stcs_xsd.tmp#id1521 stcs_xsd.tmp#id1522 stcs_xsd.tmp#id1523 stcs_xsd.tmp#id1524 stcs_xsd.tmp#id1525 stcs_xsd.tmp#id1526 stcs_xsd.tmp#id1527 stcs_xsd.tmp#id1528 stcs_xsd.tmp#id1529
Used by
Element stcs:QNs
Model stcs:ElecStateLabel{0,1} , stcs:vi* , stcs:li* , stcs:vibInv{0,1} , stcs:vibSym{0,1} , stcs:J{0,1} , stcs:K{0,1} , stcs:rotSym{0,1} , stcs:I{0,1} , stcs:Fj* , stcs:F{0,1} , stcs:r* , stcs:parity{0,1}
Children stcs:ElecStateLabel, stcs:F, stcs:Fj, stcs:I, stcs:J, stcs:K, stcs:li, stcs:parity, stcs:r, stcs:rotSym, stcs:vi, stcs:vibInv, stcs:vibSym
Source
<xs:complexType name="QNsType">
  <xs:sequence>
    <!-- ElecStateLabel -->
    <xs:element name="ElecStateLabel" type="xs:string" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>The label of the electronic state: X, a, A, b, etc...</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- vi -->
    <xs:element name="vi" type="ctypes:VibrationalQNType" minOccurs="0" maxOccurs="unbounded">
      <xs:annotation>
        <xs:documentation>A vibrational quantum number, v_i</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- li -->
    <xs:element name="li" type="ctypes:VibrationalAMQNType" minOccurs="0" maxOccurs="unbounded">
      <xs:annotation>
        <xs:documentation>A quantum number, l_i, associated with the vibrational angular momentum of the nu_i normal mode</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- vibInv -->
    <xs:element name="vibInv" type="ctypes:ASParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'a' or 's'</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- vibSym -->
    <xs:element name="vibSym" type="ctypes:SymmetrySpeciesType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Symmetry species of the rotational wavefunction, in some appropriate symmetry group</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- J -->
    <xs:element name="J" type="xs:nonNegativeInteger" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- K -->
    <xs:element name="K" type="xs:nonNegativeInteger" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>The quantum number, K, associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- rotSym -->
    <xs:element name="rotSym" type="ctypes:SymmetrySpeciesType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Symmetry species of the rotational wavefunction, in some appropriate symmetry group</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- I -->
    <xs:element name="I" type="ctypes:NuclearSpinAMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two or more individual nuclear spin angular momenta: I = I1 + I2 + ...</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- Fj -->
    <xs:element name="Fj" type="ctypes:NuclearSpinIntermediateAMType" minOccurs="0" maxOccurs="unbounded">
      <xs:annotation>
        <xs:documentation>The quantum number, F_j, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin (F_j may not be a good quantum number)</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- F -->
    <xs:element name="F" type="ctypes:NuclearSpinAMType" minOccurs="0" maxOccurs="1">
      <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="unbounded">
      <xs:annotation>
        <xs:documentation>A named ranking index for states of the same symmetry that can't be or haven't been differentiated any other way: r=1,2,... It is possible to have more than one r defining a state, but their name attributes have to be unique.</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- parity -->
    <xs:element name="parity" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
      <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>
  </xs:sequence>
</xs:complexType>
Complex Type stcs:ThisCase
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605 stcs_xsd.tmp#id1531
Type restriction of BaseCase
Type hierarchy
Properties
abstract: true
Used by
Complex Type stcs:Case
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string stcs 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="stcs"/>
    </xs:restriction>
  </xs:complexContent>
</xs:complexType>
Complex Type stcs:Case
Namespace http://vamdc.org/xml/xsams/0.2/cases/stcs
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605 stcs_xsd.tmp#id1531 stcs_xsd.tmp#id1530 stcs_xsd.tmp#id1515
Type extension of stcs:ThisCase
Type hierarchy
Model stcs:QNs
Children stcs:QNs
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string stcs required
Source
<xs:complexType name="Case">
  <xs:complexContent>
    <xs:extension base="stcs:ThisCase">
      <xs:sequence>
        <xs:element ref="stcs:QNs" minOccurs="1" maxOccurs="1"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Attribute stcs:ThisCase / @caseID
Namespace No namespace
Type xs:string
Properties
use: required
fixed: stcs
Used by
Complex Type stcs:ThisCase
Source
<xs:attribute name="caseID" type="xs:string" use="required" fixed="stcs"/>