<xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType"><xs:annotation><xs:documentation>Description of molecule and it's chemical properties</xs:documentation></xs:annotation></xs:element>
<xs:element name="CNPIGroup" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Latex string representing the CNPI group symbol</xs:documentation></xs:annotation></xs:element>
VAMDC species identifier, VAMDC-wide identifer from a central species database
Diagram
Type
xs:string
Properties
content:
simple
minOccurs:
0
Source
<xs:element name="VAMDCSpeciesID" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>VAMDC species identifier, VAMDC-wide identifer from a central species database</xs:documentation></xs:annotation></xs:element>
A string identifying the group to which this symmetry label applies
Source
<xs:element name="LowestRoVibSym" type="SymmetryType" minOccurs="0"><xs:annotation><xs:documentation>The symmetry species of the rovibronic wavefunction of the lowest state
of the nuclear spin isomer</xs:documentation></xs:annotation></xs:element>
<xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0"><xs:unique name="molStateLifeTime"><!--Molecular state life time decay mechanism shouldn't be repeated within same state--><xs:selector xpath="xsams:LifeTime"/><xs:field xpath="@decay"/></xs:unique></xs:element>
<xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation></xs:annotation></xs:element>
<xs:element name="Coeff" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded"><xs:annotation><xs:documentation>The coefficient to a basis state</xs:documentation></xs:annotation></xs:element>
<xs:complexType name="MoleculesType"><xs:annotation><xs:documentation>Container for Molecule records</xs:documentation></xs:annotation><xs:sequence><xs:element name="Molecule" type="MoleculeType" maxOccurs="unbounded"/></xs:sequence></xs:complexType>
Complex Type MoleculeType
Namespace
http://vamdc.org/xml/xsams/1.0
Annotations
Grouped information about the single molecule.Multiple instances of the same molecule are allowed in instance documentsto represent, for example, groups of states originating from different sources.To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.
<xs:complexType name="MoleculeType"><xs:annotation><xs:documentation>Grouped information about the single molecule.
Multiple instances of the same molecule are allowed in instance documents
to represent, for example, groups of states originating from different sources.
To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType"><xs:annotation><xs:documentation>Description of molecule and it's chemical properties</xs:documentation></xs:annotation></xs:element><xs:element name="BasisStates" type="BasisStatesType" minOccurs="0" maxOccurs="unbounded"/><xs:element name="MolecularState" type="MolecularStateType" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>Description of molecule states</xs:documentation></xs:annotation></xs:element></xs:sequence><xs:attribute name="speciesID" type="SpeciesIDType" use="required"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="PartitionFunctionType"><xs:annotation><xs:documentation>The partition function as a function of temperature: Q(T), expressed as a pair of
DataSeries columns</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="T" type="DataSeriesType" minOccurs="1" maxOccurs="1"/><xs:element name="Q" type="DataSeriesType" minOccurs="1" maxOccurs="1"/><xs:element name="NuclearSpinIsomer" type="NuclearSpinIsomerType" minOccurs="0"/></xs:sequence></xs:extension></xs:complexContent></xs:complexType>
Complex Type NuclearSpinIsomerType
Namespace
http://vamdc.org/xml/xsams/1.0
Annotations
Description of nuclear spin isomer, either by name(ortho/para/meta) or by symmetry of the lowest rovibrational state
<xs:complexType name="NuclearSpinIsomerType"><xs:annotation><xs:documentation>Description of nuclear spin isomer, either by name(ortho/para/meta)
or by symmetry of the lowest rovibrational state</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="Name" type="xs:string"><xs:annotation><xs:documentation>Spin isomer conventional name, like 'ortho','para','meta','A','E'.</xs:documentation></xs:annotation></xs:element><xs:element name="LowestRoVibSym" type="SymmetryType" minOccurs="0"><xs:annotation><xs:documentation>The symmetry species of the rovibronic wavefunction of the lowest state
of the nuclear spin isomer</xs:documentation></xs:annotation></xs:element></xs:sequence><xs:attribute name="lowestEnergyStateRef" type="StateRefType" use="required"><xs:annotation><xs:documentation>Reference to the state of this spin isomer having the lowest energy</xs:documentation></xs:annotation></xs:attribute></xs:extension></xs:complexContent></xs:complexType>
A string identifying the group to which this symmetry label applies
Source
<xs:complexType name="SymmetryType"><xs:simpleContent><xs:extension base="xs:string"><xs:attribute name="group" use="optional"><xs:annotation><xs:documentation>A string identifying the group to which this symmetry label applies</xs:documentation></xs:annotation></xs:attribute></xs:extension></xs:simpleContent></xs:complexType>
Complex Type MoleculeStructureType
Namespace
http://vamdc.org/xml/xsams/1.0
Annotations
Molecular structure description, using CML atomArray and bondArray imported from CML namespace
<xs:complexType name="NormalModesType"><xs:annotation><xs:documentation>NormalModes container for one or more NormalMode elements</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="NormalMode" type="NormalModeType" minOccurs="1" maxOccurs="unbounded"/></xs:sequence><xs:attribute name="electronicStateRef" type="StateRefType"/></xs:extension></xs:complexContent></xs:complexType>
Complex Type NormalModeType
Namespace
http://vamdc.org/xml/xsams/1.0
Annotations
Data relating to the normal modes of a molecule in a particular electronic state,giving the frequency, intensity and atomic displacement vectors. The electronicstate is identified by the electronicStateRef attribute and the normal modesymmetry species by the pointGroupSymmetry attribute.
<xs:complexType name="NormalModeType"><xs:annotation><xs:documentation>Data relating to the normal modes of a molecule in a particular electronic state,
giving the frequency, intensity and atomic displacement vectors. The electronic
state is identified by the electronicStateRef attribute and the normal mode
symmetry species by the pointGroupSymmetry attribute.</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="HarmonicFrequency" type="DataType" minOccurs="0" maxOccurs="1"/><xs:element name="Intensity" type="DataType" minOccurs="0" maxOccurs="1"/><xs:element name="DisplacementVectors" type="VectorsType" minOccurs="0" maxOccurs="1"/></xs:sequence><xs:attribute name="electronicStateRef" type="StateRefType"/><xs:attribute name="pointGroupSymmetry" type="xs:string" use="optional"/><xs:attribute name="id" type="NormalModeIDType"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="MolecularStateType"><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="Description" type="xs:string" minOccurs="0"/><xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0"><xs:unique name="molStateLifeTime"><!--Molecular state life time decay mechanism shouldn't be repeated within same state--><xs:selector xpath="xsams:LifeTime"/><xs:field xpath="@decay"/></xs:unique></xs:element><xs:element name="Parity" type="ParityType" minOccurs="0"/><xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation></xs:annotation></xs:element><xs:element name="StateExpansion" type="StateExpansionType" minOccurs="0" maxOccurs="unbounded"/></xs:sequence><xs:attribute name="stateID" type="StateIDType" use="required"/><xs:attribute name="fullyAssigned" type="xs:boolean" use="optional"/><xs:attribute name="auxillary" type="xs:boolean" use="optional" default="false"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="StateEnergyType"><xs:complexContent><xs:extension base="DataType"><xs:attribute name="energyOrigin" type="StateRefType" use="required"><xs:annotation><xs:documentation>Reference to the state defining zero point energy</xs:documentation></xs:annotation></xs:attribute></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="StateCoeffType"><xs:annotation><xs:documentation>Coefficient for this basis state</xs:documentation></xs:annotation><xs:simpleContent><xs:extension base="xs:double"><xs:attribute name="basisStateRef" type="BasisStateRefType"><xs:annotation><xs:documentation>Reference to the ID of this basis state</xs:documentation></xs:annotation></xs:attribute></xs:extension></xs:simpleContent></xs:complexType>
<xs:attribute name="group" use="optional"><xs:annotation><xs:documentation>A string identifying the group to which this symmetry label applies</xs:documentation></xs:annotation></xs:attribute>
<xs:attribute name="lowestEnergyStateRef" type="StateRefType" use="required"><xs:annotation><xs:documentation>Reference to the state of this spin isomer having the lowest energy</xs:documentation></xs:annotation></xs:attribute>
<xs:attribute name="energyOrigin" type="StateRefType" use="required"><xs:annotation><xs:documentation>Reference to the state defining zero point energy</xs:documentation></xs:annotation></xs:attribute>
<xs:attribute name="basisStateRef" type="BasisStateRefType"><xs:annotation><xs:documentation>Reference to the ID of this basis state</xs:documentation></xs:annotation></xs:attribute>