Showing:

Annotations
Attributes
Diagrams
Facets
Identity Constraints
Instances
Properties
Source
Used by
Imported schema sphcs.xsd
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
Annotations
Schema for specifying the quantum numbers of closed-shell spherical top molecules
Properties
attribute form default: unqualified
element form default: qualified
Element sphcs:QNs
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
Annotations
A list of quantum numbers for closed-shell spherical top molecules
Diagram
Diagram sphcs_xsd.tmp#id1483 sphcs_xsd.tmp#id1484 sphcs_xsd.tmp#id1485 sphcs_xsd.tmp#id1486 sphcs_xsd.tmp#id1487 sphcs_xsd.tmp#id1488 sphcs_xsd.tmp#id1489 sphcs_xsd.tmp#id1490 sphcs_xsd.tmp#id1491 sphcs_xsd.tmp#id1492 sphcs_xsd.tmp#id1493 sphcs_xsd.tmp#id1482
Type sphcs:QNsType
Properties
content: complex
Used by
Complex Type sphcs:Case
Model sphcs:ElecStateLabel{0,1} , sphcs:vi* , sphcs:li* , sphcs:vibSym{0,1} , sphcs:J{0,1} , sphcs:rotSym{0,1} , sphcs:I{0,1} , sphcs:Fj* , sphcs:F{0,1} , sphcs:r* , sphcs:parity{0,1}
Children sphcs:ElecStateLabel, sphcs:F, sphcs:Fj, sphcs:I, sphcs:J, sphcs:li, sphcs:parity, sphcs:r, sphcs:rotSym, sphcs:vi, sphcs:vibSym
Instance
<sphcs:QNs>
  <sphcs:ElecStateLabel>{0,1}</sphcs:ElecStateLabel>
  <sphcs:vi mode="">{0,unbounded}</sphcs:vi>
  <sphcs:li mode="">{0,unbounded}</sphcs:li>
  <sphcs:vibSym group="">{0,1}</sphcs:vibSym>
  <sphcs:J>{0,1}</sphcs:J>
  <sphcs:rotSym group="">{0,1}</sphcs:rotSym>
  <sphcs:I nuclearSpinRef="">{0,1}</sphcs:I>
  <sphcs:Fj j="" nuclearSpinRef="">{0,unbounded}</sphcs:Fj>
  <sphcs:F nuclearSpinRef="">{0,1}</sphcs:F>
  <sphcs:r name="">{0,unbounded}</sphcs:r>
  <sphcs:parity>{0,1}</sphcs:parity>
</sphcs:QNs>
Source
<xs:element name="QNs" type="sphcs:QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for closed-shell spherical 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="sphcs: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="sphcs:vi"/>
    <xs:field xpath="@mode"/>
  </xs:unique>
  <xs:unique name="li-mode">
    <xs:selector xpath="sphcs: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="sphcs: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="sphcs:Fj"/>
    <xs:field xpath="@j"/>
  </xs:unique>
</xs:element>
Element sphcs:QNsType / sphcs:ElecStateLabel
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:vi
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:li
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:vibSym
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:J
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:rotSym
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:I
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:Fj
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:F
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:r
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType / sphcs:parity
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
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 sphcs:QNsType
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
Diagram
Diagram sphcs_xsd.tmp#id1483 sphcs_xsd.tmp#id1484 sphcs_xsd.tmp#id1485 sphcs_xsd.tmp#id1486 sphcs_xsd.tmp#id1487 sphcs_xsd.tmp#id1488 sphcs_xsd.tmp#id1489 sphcs_xsd.tmp#id1490 sphcs_xsd.tmp#id1491 sphcs_xsd.tmp#id1492 sphcs_xsd.tmp#id1493
Used by
Element sphcs:QNs
Model sphcs:ElecStateLabel{0,1} , sphcs:vi* , sphcs:li* , sphcs:vibSym{0,1} , sphcs:J{0,1} , sphcs:rotSym{0,1} , sphcs:I{0,1} , sphcs:Fj* , sphcs:F{0,1} , sphcs:r* , sphcs:parity{0,1}
Children sphcs:ElecStateLabel, sphcs:F, sphcs:Fj, sphcs:I, sphcs:J, sphcs:li, sphcs:parity, sphcs:r, sphcs:rotSym, sphcs:vi, sphcs: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>
    <!-- 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>
    <!-- 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 sphcs:ThisCase
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605 sphcs_xsd.tmp#id1495
Type restriction of BaseCase
Type hierarchy
Properties
abstract: true
Used by
Complex Type sphcs:Case
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string sphcs 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="sphcs"/>
    </xs:restriction>
  </xs:complexContent>
</xs:complexType>
Complex Type sphcs:Case
Namespace http://vamdc.org/xml/xsams/0.2/cases/sphcs
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605 sphcs_xsd.tmp#id1495 sphcs_xsd.tmp#id1494 sphcs_xsd.tmp#id1481
Type extension of sphcs:ThisCase
Type hierarchy
Model sphcs:QNs
Children sphcs:QNs
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string sphcs required
Source
<xs:complexType name="Case">
  <xs:complexContent>
    <xs:extension base="sphcs:ThisCase">
      <xs:sequence>
        <xs:element ref="sphcs:QNs" minOccurs="1" maxOccurs="1"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Attribute sphcs:ThisCase / @caseID
Namespace No namespace
Type xs:string
Properties
use: required
fixed: sphcs
Used by
Complex Type sphcs:ThisCase
Source
<xs:attribute name="caseID" type="xs:string" use="required" fixed="sphcs"/>