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Properties
Source
Used by
Imported schema dcs.xsd
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
Annotations
 
Schema for specifying the quantum numbers of closed-shell, diatomic molecules
Properties
attribute form default: unqualified
element form default: qualified
Element dcs:QNs
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
Diagram
Diagram dcs_xsd.tmp#id1330 dcs_xsd.tmp#id1331 dcs_xsd.tmp#id1332 dcs_xsd.tmp#id1333 dcs_xsd.tmp#id1334 dcs_xsd.tmp#id1335 dcs_xsd.tmp#id1336 dcs_xsd.tmp#id1337 dcs_xsd.tmp#id1338 dcs_xsd.tmp#id1339 dcs_xsd.tmp#id1329
Type dcs:QNsType
Properties
content: complex
Used by
Complex Type dcs:Case
Model dcs:ElecStateLabel{0,1} , dcs:v{0,1} , dcs:J{0,1} , dcs:I{0,1} , dcs:F1{0,1} , dcs:F{0,1} , dcs:r* , dcs:parity{0,1} , dcs:kronigParity{0,1} , dcs:asSym{0,1}
Children dcs:ElecStateLabel, dcs:F, dcs:F1, dcs:I, dcs:J, dcs:asSym, dcs:kronigParity, dcs:parity, dcs:r, dcs:v
Instance
 
<dcs:QNs>
  <dcs:ElecStateLabel>{0,1}</dcs:ElecStateLabel>
  <dcs:v>{0,1}</dcs:v>
  <dcs:J>{0,1}</dcs:J>
  <dcs:I id="" nuclearSpinRef="">{0,1}</dcs:I>
  <dcs:F1 nuclearSpinRef="">{0,1}</dcs:F1>
  <dcs:F nuclearSpinRef="">{0,1}</dcs:F>
  <dcs:r name="">{0,unbounded}</dcs:r>
  <dcs:parity>{0,1}</dcs:parity>
  <dcs:kronigParity>{0,1}</dcs:kronigParity>
  <dcs:asSym>{0,1}</dcs:asSym>
</dcs:QNs>
Source
 
<xs:element name="QNs" type="dcs:QNsType"/>
Element dcs:QNsType / dcs:ElecStateLabel
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:QNsType / dcs:v
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:QNsType / dcs:J
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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
Source
 
<xs:element name="J" type="xs:nonNegativeInteger" 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 dcs:QNsType / dcs:I
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:QNsType / dcs:F1
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:QNsType / dcs:F
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:QNsType / dcs:r
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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: 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, positive integer label identifying the state if no other good quantum numbers or symmetries are known.</xs:documentation>
  </xs:annotation>
</xs:element>
Element dcs:QNsType / dcs:parity
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:QNsType / dcs:kronigParity
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
Annotations
 
Kronig parity ('e' for a closed-shell diatomic)
Diagram
Diagram
Type restriction of xs:string
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern e
Source
 
<xs:element name="kronigParity" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Kronig parity ('e' for a closed-shell diatomic)</xs:documentation>
  </xs:annotation>
  <xs:simpleType>
    <xs:restriction base="xs:string">
      <xs:pattern value="e"/>
    </xs:restriction>
  </xs:simpleType>
</xs:element>
Element dcs:QNsType / dcs:asSym
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
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 dcs:ThisCase
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
Diagram
Diagram commonTypes_xsd.tmp#id592 commonTypes_xsd.tmp#id591 dcs_xsd.tmp#id1326
Type restriction of BaseCase
Type hierarchy
Properties
abstract: true
Used by
Complex Type dcs:Case
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string dcs 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="dcs"/>
    </xs:restriction>
  </xs:complexContent>
</xs:complexType>
Complex Type dcs:Case
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
Diagram
Diagram commonTypes_xsd.tmp#id592 commonTypes_xsd.tmp#id591 dcs_xsd.tmp#id1326 dcs_xsd.tmp#id1325 dcs_xsd.tmp#id1328
Type extension of dcs:ThisCase
Type hierarchy
Model dcs:QNs
Children dcs:QNs
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string dcs required
Source
 
<xs:complexType name="Case">
  <xs:complexContent>
    <xs:extension base="dcs:ThisCase">
      <xs:sequence>
        <xs:element ref="dcs:QNs" minOccurs="1" maxOccurs="1"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type dcs:QNsType
Namespace http://vamdc.org/xml/xsams/1.0/cases/dcs
Annotations
 
A list of quantum numbers for diatomic, closed-shell molecules
Diagram
Diagram dcs_xsd.tmp#id1330 dcs_xsd.tmp#id1331 dcs_xsd.tmp#id1332 dcs_xsd.tmp#id1333 dcs_xsd.tmp#id1334 dcs_xsd.tmp#id1335 dcs_xsd.tmp#id1336 dcs_xsd.tmp#id1337 dcs_xsd.tmp#id1338 dcs_xsd.tmp#id1339
Used by
Element dcs:QNs
Model dcs:ElecStateLabel{0,1} , dcs:v{0,1} , dcs:J{0,1} , dcs:I{0,1} , dcs:F1{0,1} , dcs:F{0,1} , dcs:r* , dcs:parity{0,1} , dcs:kronigParity{0,1} , dcs:asSym{0,1}
Children dcs:ElecStateLabel, dcs:F, dcs:F1, dcs:I, dcs:J, dcs:asSym, dcs:kronigParity, dcs:parity, dcs:r, dcs:v
Source
 
<xs:complexType name="QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for diatomic, closed-shell molecules</xs:documentation>
  </xs:annotation>
  <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>
    <!-- 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="xs:nonNegativeInteger" 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>
    <!-- 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="unbounded">
      <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" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Kronig parity ('e' for a closed-shell diatomic)</xs:documentation>
      </xs:annotation>
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:pattern value="e"/>
        </xs:restriction>
      </xs:simpleType>
    </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>
Attribute dcs:ThisCase / @caseID
Namespace No namespace
Type xs:string
Properties
use: required
fixed: dcs
Used by
Complex Type dcs:ThisCase
Source
 
<xs:attribute name="caseID" type="xs:string" use="required" fixed="dcs"/>
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