<xs:element name="ChemicalElement" type="ChemicalElementType"><xs:annotation><xs:documentation>Description of chemical elements</xs:documentation></xs:annotation></xs:element>
<xs:element name="IsotopeParameters" type="IsotopeParametersType" minOccurs="0"><xs:annotation><xs:documentation>Parameters of a specific isotope</xs:documentation></xs:annotation></xs:element>
<xs:element name="NuclearSpin" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Spin of an isotope</xs:documentation></xs:annotation></xs:element>
<xs:element name="AtomicState" type="AtomicStateType" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>List of atomic states within an ion</xs:documentation></xs:annotation></xs:element>
<xs:element name="AtomicNumericalData" type="AtomicNumericalDataType" minOccurs="0"><xs:annotation><xs:documentation>Numerical parameters describing an atomic state</xs:documentation></xs:annotation><xs:unique name="atomStateLifeTime"><!--Atomic 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="StateEnergy" type="DataType" minOccurs="0"><xs:annotation><xs:documentation>Energy from the ground state</xs:documentation></xs:annotation></xs:element>
<xs:element name="IonizationEnergy" type="DataType" minOccurs="0"><xs:annotation><xs:documentation>Energy required to remove an electron</xs:documentation></xs:annotation></xs:element>
Statistical weight. May be non-integer due to plasma environment effects.
Diagram
Type
xs:double
Properties
content:
simple
minOccurs:
0
Source
<xs:element name="StatisticalWeight" type="xs:double" minOccurs="0"><xs:annotation><xs:documentation>Statistical weight. May be non-integer due to plasma environment effects.</xs:documentation></xs:annotation></xs:element>
<xs:element minOccurs="0" name="HyperfineConstantA" type="DataType"><xs:annotation><xs:documentation>Hyperfine Structure Constant A, interaction with magnetic dipole nuclear moment.</xs:documentation></xs:annotation></xs:element>
<xs:element minOccurs="0" name="HyperfineConstantB" type="DataType"><xs:annotation><xs:documentation>Hyperfine Structure Constant B, interaction with the electric quadropole nuclear moment.</xs:documentation></xs:annotation></xs:element>
<xs:element name="AtomicComposition" type="AtomicCompositionType" minOccurs="0"><xs:annotation><xs:documentation>Expansion of the wavefunction in a specific basis</xs:documentation></xs:annotation></xs:element>
<xs:element name="Component" type="AtomicComponentType" maxOccurs="unbounded"><xs:annotation><xs:documentation>Component of the state wavefunction</xs:documentation></xs:annotation></xs:element>
Number of electrons. May be noninteger to account for plasma effects. Example: 3
Diagram
Type
xs:double
Properties
content:
simple
Source
<xs:element name="NumberOfElectrons" type="xs:double"><xs:annotation><xs:documentation>Number of electrons. May be noninteger to account for plasma effects. Example: 3</xs:documentation></xs:annotation></xs:element>
<xs:element name="AtomicCore" type="AtomicCoreType" minOccurs="0"><xs:annotation><xs:documentation>Description of the configuration core</xs:documentation></xs:annotation></xs:element>
<xs:element name="ElementCore" type="ElementSymbolType" minOccurs="0"><xs:annotation><xs:documentation>Isoelectronic atom of the core. Example: Xe</xs:documentation></xs:annotation></xs:element>
<xs:element name="Configuration" type="ConfigurationType" minOccurs="0"><xs:annotation><xs:documentation>Configuration of the core</xs:documentation></xs:annotation></xs:element>
<xs:element name="Shells" type="ShellsType" minOccurs="0"><xs:annotation><xs:documentation>List of electron shells</xs:documentation></xs:annotation></xs:element>
<xs:element name="NumberOfElectrons" type="xs:double"><xs:annotation><xs:documentation>Number of electrons in the shell</xs:documentation></xs:annotation></xs:element>
<xs:element name="Parity" type="ParityType" minOccurs="0"><xs:annotation><xs:documentation>Parity of a shell</xs:documentation></xs:annotation></xs:element>
<xs:element name="TotalAngularMomentum" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Total angular momentum of the shell</xs:documentation></xs:annotation></xs:element>
<xs:element name="ShellTerm" type="TermType" minOccurs="0"><xs:annotation><xs:documentation>Term of the shell</xs:documentation></xs:annotation></xs:element>
<xs:element name="Term" type="TermType" minOccurs="0"><xs:annotation><xs:documentation>Term of the core</xs:documentation></xs:annotation></xs:element>
<xs:element name="TotalAngularMomentum" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Total angular momentum of the core</xs:documentation></xs:annotation></xs:element>
Indicator of whether amplitude or amplitude squared is given
Source
<xs:element name="MixingCoefficient" type="MixingCoefficientType" minOccurs="0"><xs:annotation><xs:documentation>Expansion coefficient in the sum over the basis functions (signed or squared)</xs:documentation></xs:annotation></xs:element>
<xs:element name="Comments" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Comments on a specific component</xs:documentation></xs:annotation></xs:element>
Standard InChI key. Relatively reliable way to decide if species are equal
Diagram
Type
xs:string
Properties
content:
simple
minOccurs:
1
Source
<xs:element name="InChIKey" type="xs:string" minOccurs="1"><xs:annotation><xs:documentation>Standard InChI key. Relatively reliable way to decide if species are equal</xs:documentation></xs:annotation></xs:element>
<xs:complexType name="AtomType"><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="ChemicalElement" type="ChemicalElementType"><xs:annotation><xs:documentation>Description of chemical elements</xs:documentation></xs:annotation></xs:element><xs:element name="Isotope" type="IsotopeType" maxOccurs="unbounded"><xs:annotation><xs:documentation>List of isotopes</xs:documentation></xs:annotation></xs:element></xs:sequence></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="IsotopeType"><xs:sequence><xs:element name="IsotopeParameters" type="IsotopeParametersType" minOccurs="0"><xs:annotation><xs:documentation>Parameters of a specific isotope</xs:documentation></xs:annotation></xs:element><xs:element name="Ion" type="AtomicIonType" maxOccurs="unbounded"><xs:annotation><xs:documentation>List of ionization states</xs:documentation></xs:annotation></xs:element><xs:element name="Comments" type="xs:string" minOccurs="0"/></xs:sequence></xs:complexType>
<xs:complexType name="AtomicIonType"><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="IonCharge" type="xs:integer"><xs:annotation><xs:documentation>Ion charge. Example: 12.</xs:documentation></xs:annotation></xs:element><xs:element name="IsoelectronicSequence" type="ElementSymbolType" minOccurs="0"><xs:annotation><xs:documentation>Chemical element representation of isoelectronic sequence. Example: He.</xs:documentation></xs:annotation></xs:element><xs:element name="AtomicState" type="AtomicStateType" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>List of atomic states within an ion</xs:documentation></xs:annotation></xs:element><xs:element name="InChI" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Standard InChI identifier</xs:documentation></xs:annotation></xs:element><xs:element name="InChIKey" type="xs:string" minOccurs="1"><xs:annotation><xs:documentation>Standard InChI key. Relatively reliable way to decide if species are equal</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="AtomicStateType"><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="Description" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>An arbitrary label</xs:documentation></xs:annotation></xs:element><xs:element name="AtomicNumericalData" type="AtomicNumericalDataType" minOccurs="0"><xs:annotation><xs:documentation>Numerical parameters describing an atomic state</xs:documentation></xs:annotation><xs:unique name="atomStateLifeTime"><!--Atomic 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="AtomicQuantumNumbers" type="AtomicQuantumNumbersType" minOccurs="0"><xs:annotation><xs:documentation>Discrete quantum numbers describing an atomic state</xs:documentation></xs:annotation></xs:element><xs:element name="AtomicComposition" type="AtomicCompositionType" minOccurs="0"><xs:annotation><xs:documentation>Expansion of the wavefunction in a specific basis</xs:documentation></xs:annotation></xs:element></xs:sequence><xs:attribute name="stateID" type="StateIDType" use="required"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="AtomicCompositionType"><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="Component" type="AtomicComponentType" maxOccurs="unbounded"><xs:annotation><xs:documentation>Component of the state wavefunction</xs:documentation></xs:annotation></xs:element></xs:sequence></xs:extension></xs:complexContent></xs:complexType>
Complex Type AtomicComponentType
Namespace
http://vamdc.org/xml/xsams/0.2
Annotations
Description of a component of the atomic state wave function
<xs:complexType name="AtomicComponentType"><xs:annotation><xs:documentation>Description of a component of the atomic state wave function</xs:documentation></xs:annotation><xs:all><xs:element name="SuperConfiguration" type="SuperConfigurationType" minOccurs="0"><xs:annotation><xs:documentation>Superconfiguration</xs:documentation></xs:annotation></xs:element><xs:element name="Configuration" type="ConfigurationType" minOccurs="0"><xs:annotation><xs:documentation>Atomic configuration</xs:documentation></xs:annotation></xs:element><xs:element name="Term" type="TermType" minOccurs="0"><xs:annotation><xs:documentation>Atomic term</xs:documentation></xs:annotation></xs:element><xs:element name="MixingCoefficient" type="MixingCoefficientType" minOccurs="0"><xs:annotation><xs:documentation>Expansion coefficient in the sum over the basis functions (signed or squared)</xs:documentation></xs:annotation></xs:element><xs:element name="Comments" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Comments on a specific component</xs:documentation></xs:annotation></xs:element></xs:all></xs:complexType>
<xs:complexType name="SuperShellType"><xs:sequence><xs:element name="PrincipalQuantumNumber" type="xs:positiveInteger"><xs:annotation><xs:documentation>Principal quantum number. Example: 4</xs:documentation></xs:annotation></xs:element><xs:element name="NumberOfElectrons" type="xs:double"><xs:annotation><xs:documentation>Number of electrons. May be noninteger to account for plasma effects. Example: 3</xs:documentation></xs:annotation></xs:element></xs:sequence></xs:complexType>
<xs:complexType name="ConfigurationType"><xs:annotation><xs:documentation>Description of atomic configuration</xs:documentation></xs:annotation><xs:all><xs:element name="AtomicCore" type="AtomicCoreType" minOccurs="0"><xs:annotation><xs:documentation>Description of the configuration core</xs:documentation></xs:annotation></xs:element><xs:element name="Shells" type="ShellsType" minOccurs="0"><xs:annotation><xs:documentation>List of electron shells</xs:documentation></xs:annotation></xs:element><xs:element name="ConfigurationLabel" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Arbitrary configuration label</xs:documentation></xs:annotation></xs:element></xs:all></xs:complexType>
<xs:complexType name="AtomicCoreType"><xs:sequence><xs:element name="ElementCore" type="ElementSymbolType" minOccurs="0"><xs:annotation><xs:documentation>Isoelectronic atom of the core. Example: Xe</xs:documentation></xs:annotation></xs:element><xs:element name="Configuration" type="ConfigurationType" minOccurs="0"><xs:annotation><xs:documentation>Configuration of the core</xs:documentation></xs:annotation></xs:element><xs:element name="Term" type="TermType" minOccurs="0"><xs:annotation><xs:documentation>Term of the core</xs:documentation></xs:annotation></xs:element><xs:element name="TotalAngularMomentum" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Total angular momentum of the core</xs:documentation></xs:annotation></xs:element></xs:sequence></xs:complexType>
<xs:complexType name="ShellType"><xs:annotation><xs:documentation>Complex type for atomic shell description.</xs:documentation></xs:annotation><xs:all><xs:element name="PrincipalQuantumNumber" type="PrincipalQuantumNumberType"><xs:annotation><xs:documentation>Principal quantum number</xs:documentation></xs:annotation></xs:element><xs:element name="OrbitalAngularMomentum" type="OrbitalAngularMomentumType"/><xs:element name="NumberOfElectrons" type="xs:double"><xs:annotation><xs:documentation>Number of electrons in the shell</xs:documentation></xs:annotation></xs:element><xs:element name="Parity" type="ParityType" minOccurs="0"><xs:annotation><xs:documentation>Parity of a shell</xs:documentation></xs:annotation></xs:element><xs:element name="Kappa" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Relativistic parameter</xs:documentation></xs:annotation></xs:element><xs:element name="TotalAngularMomentum" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Total angular momentum of the shell</xs:documentation></xs:annotation></xs:element><xs:element name="ShellTerm" type="TermType" minOccurs="0"><xs:annotation><xs:documentation>Term of the shell</xs:documentation></xs:annotation></xs:element></xs:all><xs:attribute name="shellID" type="xs:ID" use="optional"><xs:annotation><xs:documentation>Shell identifier</xs:documentation></xs:annotation></xs:attribute></xs:complexType>
<xs:attribute name="shellPairID" type="xs:ID" use="required"><xs:annotation><xs:documentation>Identifier of the shell pair</xs:documentation></xs:annotation></xs:attribute>