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Attributes
Diagrams
Facets
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Instances
Properties
Source
Used by
Imported schema lpcs.xsd
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
Schema for specifying the quantum numbers of closed-shell linear polyatomic molecules
Properties
attribute form default: unqualified
element form default: qualified
Element lpcs:QNs
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
A list of quantum numbers for closed-shell linear polyatomic molecules
Diagram
Diagram lpcs_xsd.tmp#id1367 lpcs_xsd.tmp#id1368 lpcs_xsd.tmp#id1369 lpcs_xsd.tmp#id1370 lpcs_xsd.tmp#id1371 lpcs_xsd.tmp#id1372 lpcs_xsd.tmp#id1373 lpcs_xsd.tmp#id1374 lpcs_xsd.tmp#id1375 lpcs_xsd.tmp#id1376 lpcs_xsd.tmp#id1377 lpcs_xsd.tmp#id1378 lpcs_xsd.tmp#id1379 lpcs_xsd.tmp#id1380 lpcs_xsd.tmp#id1366
Type lpcs:QNsType
Properties
content: complex
Used by
Complex Type lpcs:Case
Model lpcs:ElecStateLabel{0,1} , lpcs:vi* , lpcs:li* , lpcs:l* , lpcs:vibInv{0,1} , lpcs:vibRefl{0,1} , lpcs:J{0,1} , lpcs:I{0,1} , lpcs:Fj* , lpcs:F{0,1} , lpcs:r* , lpcs:parity{0,1} , lpcs:kronigParity{0,1} , lpcs:asSym{0,1}
Children lpcs:ElecStateLabel, lpcs:F, lpcs:Fj, lpcs:I, lpcs:J, lpcs:asSym, lpcs:kronigParity, lpcs:l, lpcs:li, lpcs:parity, lpcs:r, lpcs:vi, lpcs:vibInv, lpcs:vibRefl
Instance
<lpcs:QNs>
  <lpcs:ElecStateLabel>{0,1}</lpcs:ElecStateLabel>
  <lpcs:vi mode="">{0,unbounded}</lpcs:vi>
  <lpcs:li mode="">{0,unbounded}</lpcs:li>
  <lpcs:l>{0,unbounded}</lpcs:l>
  <lpcs:vibInv>{0,1}</lpcs:vibInv>
  <lpcs:vibRefl>{0,1}</lpcs:vibRefl>
  <lpcs:J>{0,1}</lpcs:J>
  <lpcs:I nuclearSpinRef="">{0,1}</lpcs:I>
  <lpcs:Fj j="" nuclearSpinRef="">{0,unbounded}</lpcs:Fj>
  <lpcs:F nuclearSpinRef="">{0,1}</lpcs:F>
  <lpcs:r name="">{0,unbounded}</lpcs:r>
  <lpcs:parity>{0,1}</lpcs:parity>
  <lpcs:kronigParity>{0,1}</lpcs:kronigParity>
  <lpcs:asSym>{0,1}</lpcs:asSym>
</lpcs:QNs>
Source
<xs:element name="QNs" type="lpcs:QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for closed-shell linear polyatomic molecules</xs:documentation>
  </xs:annotation>
  <!-- the name attribute to r must be unique within each state -->
  <xs:unique name="r-name">
    <xs:selector xpath="lpcs: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="lpcs:vi"/>
    <xs:field xpath="@mode"/>
  </xs:unique>
  <xs:unique name="li-mode">
    <xs:selector xpath="lpcs: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="lpcs: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="lpcs:Fj"/>
    <xs:field xpath="@j"/>
  </xs:unique>
</xs:element>
Element lpcs:QNsType / lpcs:ElecStateLabel
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:vi
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:li
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
A quantum number, l_i, associated with the vibrational angular momentum of the nu_i normal mode; l_i are not totally good quantum numbers - see e.g. Herzberg II, p.212
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; l_i are not totally good quantum numbers - see e.g. Herzberg II, p.212</xs:documentation>
  </xs:annotation>
</xs:element>
Element lpcs:QNsType / lpcs:l
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
The quantum number, l, associated with the total vibrational angular momentum about the molecular axis
Diagram
Diagram
Type xs:integer
Properties
content: simple
minOccurs: 0
maxOccurs: unbounded
Source
<xs:element name="l" type="xs:integer" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>The quantum number, l, associated with the total vibrational angular momentum about the molecular axis</xs:documentation>
  </xs:annotation>
</xs:element>
Element lpcs:QNsType / lpcs:vibInv
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'u' or 'g'
Diagram
Diagram commonTypes_xsd.tmp#id1258
Type UGParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern u|g
Source
<xs:element name="vibInv" type="ctypes:UGParityType" 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: 'u' or 'g'</xs:documentation>
  </xs:annotation>
</xs:element>
Element lpcs:QNsType / lpcs:vibRefl
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
Parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system: '+' or '-'
Diagram
Diagram commonTypes_xsd.tmp#id1255
Type PMParityType
Properties
content: simple
minOccurs: 0
maxOccurs: 1
Facets
pattern \+|-
Source
<xs:element name="vibRefl" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the vibrational 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 lpcs:QNsType / lpcs:J
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:I
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:Fj
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:F
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:r
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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 lpcs:QNsType / lpcs:parity
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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>
Element lpcs:QNsType / lpcs:kronigParity
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Annotations
Kronig parity ('e' or 'f')
Diagram
Diagram commonTypes_xsd.tmp#id1257
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 lpcs:QNsType / lpcs:asSym
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
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#id1256
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 lpcs:QNsType
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Diagram
Diagram lpcs_xsd.tmp#id1367 lpcs_xsd.tmp#id1368 lpcs_xsd.tmp#id1369 lpcs_xsd.tmp#id1370 lpcs_xsd.tmp#id1371 lpcs_xsd.tmp#id1372 lpcs_xsd.tmp#id1373 lpcs_xsd.tmp#id1374 lpcs_xsd.tmp#id1375 lpcs_xsd.tmp#id1376 lpcs_xsd.tmp#id1377 lpcs_xsd.tmp#id1378 lpcs_xsd.tmp#id1379 lpcs_xsd.tmp#id1380
Used by
Element lpcs:QNs
Model lpcs:ElecStateLabel{0,1} , lpcs:vi* , lpcs:li* , lpcs:l* , lpcs:vibInv{0,1} , lpcs:vibRefl{0,1} , lpcs:J{0,1} , lpcs:I{0,1} , lpcs:Fj* , lpcs:F{0,1} , lpcs:r* , lpcs:parity{0,1} , lpcs:kronigParity{0,1} , lpcs:asSym{0,1}
Children lpcs:ElecStateLabel, lpcs:F, lpcs:Fj, lpcs:I, lpcs:J, lpcs:asSym, lpcs:kronigParity, lpcs:l, lpcs:li, lpcs:parity, lpcs:r, lpcs:vi, lpcs:vibInv, lpcs:vibRefl
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; l_i are not totally good quantum numbers - see e.g. Herzberg II, p.212</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- l -->
    <xs:element name="l" type="xs:integer" minOccurs="0" maxOccurs="unbounded">
      <xs:annotation>
        <xs:documentation>The quantum number, l, associated with the total vibrational angular momentum about the molecular axis</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- vibInv -->
    <xs:element name="vibInv" type="ctypes:UGParityType" 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: 'u' or 'g'</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- vibRefl -->
    <xs:element name="vibRefl" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the vibrational 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>
    <!-- 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>
    <!-- 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>
    <!-- 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 lpcs:ThisCase
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605 lpcs_xsd.tmp#id1382
Type restriction of BaseCase
Type hierarchy
Properties
abstract: true
Used by
Complex Type lpcs:Case
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string lpcs 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="lpcs"/>
    </xs:restriction>
  </xs:complexContent>
</xs:complexType>
Complex Type lpcs:Case
Namespace http://vamdc.org/xml/xsams/0.2/cases/lpcs
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605 lpcs_xsd.tmp#id1382 lpcs_xsd.tmp#id1381 lpcs_xsd.tmp#id1365
Type extension of lpcs:ThisCase
Type hierarchy
Model lpcs:QNs
Children lpcs:QNs
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string lpcs required
Source
<xs:complexType name="Case">
  <xs:complexContent>
    <xs:extension base="lpcs:ThisCase">
      <xs:sequence>
        <xs:element ref="lpcs:QNs" minOccurs="1" maxOccurs="1"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Attribute lpcs:ThisCase / @caseID
Namespace No namespace
Type xs:string
Properties
use: required
fixed: lpcs
Used by
Complex Type lpcs:ThisCase
Source
<xs:attribute name="caseID" type="xs:string" use="required" fixed="lpcs"/>