<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="Value" type="xs:nonNegativeInteger"><xs:annotation><xs:documentation>Value of the orbital angular momentum</xs:documentation></xs:annotation></xs:element>
<xs:element name="Symbol" type="OrbitalAngularMomentumSymbolType" minOccurs="0"><xs:annotation><xs:documentation>Symbol of the orbital angular momentum</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="L" type="OrbitalAngularMomentumType"><xs:annotation><xs:documentation>Orbital angular momentum of the term in LS-coupling</xs:documentation></xs:annotation></xs:element>
<xs:element name="S" type="AngularMomentumType"><xs:annotation><xs:documentation>Spin angular momentum of the term in LS-coupling</xs:documentation></xs:annotation></xs:element>
<xs:element name="j" type="AngularMomentumType" minOccurs="2" maxOccurs="unbounded"><xs:annotation><xs:documentation>Value of the total angular momentum</xs:documentation></xs:annotation></xs:element>
<xs:element name="j" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Value of the total angular momentum of the core</xs:documentation></xs:annotation></xs:element>
<xs:element name="S2" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Spin of the external electron(s)</xs:documentation></xs:annotation></xs:element>
<xs:element name="K" type="AngularMomentumType"><xs:annotation><xs:documentation>Value of the K-number (j + orbital angular momentum of the external electron(s))</xs:documentation></xs:annotation></xs:element>
<xs:element name="L" type="OrbitalAngularMomentumType"><xs:annotation><xs:documentation>Value of the sum of orbital angular momenta of the core and external electron</xs:documentation></xs:annotation></xs:element>
<xs:element name="K" type="AngularMomentumType"><xs:annotation><xs:documentation>Value of the K-number (L + spin of the core)</xs:documentation></xs:annotation></xs:element>
<xs:element name="S2" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Spin of the external electron(s)</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/1.0
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:complexType name="OrbitalAngularMomentumType"><xs:annotation><xs:documentation>non-negative integer (and a symbol)</xs:documentation></xs:annotation><xs:all><xs:element name="Value" type="xs:nonNegativeInteger"><xs:annotation><xs:documentation>Value of the orbital angular momentum</xs:documentation></xs:annotation></xs:element><xs:element name="Symbol" type="OrbitalAngularMomentumSymbolType" minOccurs="0"><xs:annotation><xs:documentation>Symbol of the orbital angular momentum</xs:documentation></xs:annotation></xs:element></xs:all></xs:complexType>
<xs:complexType name="TermType"><xs:annotation><xs:documentation>Complex term for atomic term in different couplings (e.g., LS or jj).</xs:documentation></xs:annotation><xs:sequence><xs:element name="LS" type="LSCouplingType" minOccurs="0"><xs:annotation><xs:documentation>Term in LS-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="jj" type="jjCouplingType" minOccurs="0"><xs:annotation><xs:documentation>Term in jj-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="J1J2" type="jjCouplingType" minOccurs="0"><xs:annotation><xs:documentation>Term in J1J2-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="jK" type="jKCouplingType" minOccurs="0"><xs:annotation><xs:documentation>Term in jK-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="LK" type="LKCouplingType" minOccurs="0"><xs:annotation><xs:documentation>Term in LK-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="TermLabel" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Arbitrary term label</xs:documentation></xs:annotation></xs:element></xs:sequence></xs:complexType>
<xs:complexType name="LSCouplingType"><xs:all><xs:element name="L" type="OrbitalAngularMomentumType"><xs:annotation><xs:documentation>Orbital angular momentum of the term in LS-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="S" type="AngularMomentumType"><xs:annotation><xs:documentation>Spin angular momentum of the term in LS-coupling</xs:documentation></xs:annotation></xs:element><xs:element name="Multiplicity" type="xs:positiveInteger" minOccurs="0"><xs:annotation><xs:documentation>2S+1</xs:documentation></xs:annotation></xs:element><xs:element name="Seniority" type="xs:nonNegativeInteger" minOccurs="0"><xs:annotation><xs:documentation>Seniority number</xs:documentation></xs:annotation></xs:element></xs:all></xs:complexType>
<xs:complexType name="jjCouplingType"><xs:sequence><xs:element name="j" type="AngularMomentumType" minOccurs="2" maxOccurs="unbounded"><xs:annotation><xs:documentation>Value of the total angular momentum</xs:documentation></xs:annotation></xs:element></xs:sequence></xs:complexType>
<xs:complexType name="jKCouplingType"><xs:all><xs:element name="j" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Value of the total angular momentum of the core</xs:documentation></xs:annotation></xs:element><xs:element name="S2" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Spin of the external electron(s)</xs:documentation></xs:annotation></xs:element><xs:element name="K" type="AngularMomentumType"><xs:annotation><xs:documentation>Value of the K-number (j + orbital angular momentum of the external electron(s))</xs:documentation></xs:annotation></xs:element></xs:all></xs:complexType>
<xs:complexType name="LKCouplingType"><xs:all><xs:element name="L" type="OrbitalAngularMomentumType"><xs:annotation><xs:documentation>Value of the sum of orbital angular momenta of the core and external electron</xs:documentation></xs:annotation></xs:element><xs:element name="K" type="AngularMomentumType"><xs:annotation><xs:documentation>Value of the K-number (L + spin of the core)</xs:documentation></xs:annotation></xs:element><xs:element name="S2" type="AngularMomentumType" minOccurs="0"><xs:annotation><xs:documentation>Spin of the external electron(s)</xs:documentation></xs:annotation></xs:element></xs:all></xs:complexType>
Indicator of whether amplitude or amplitude squared is given
Source
<xs:complexType name="MixingCoefficientType"><xs:simpleContent><xs:extension base="xs:double"><xs:attribute name="mixingClass" type="MixingClassType" use="required"><xs:annotation><xs:documentation>Indicator of whether amplitude or amplitude squared is given</xs:documentation></xs:annotation></xs:attribute></xs:extension></xs:simpleContent></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>
<xs:attribute name="mixingClass" type="MixingClassType" use="required"><xs:annotation><xs:documentation>Indicator of whether amplitude or amplitude squared is given</xs:documentation></xs:annotation></xs:attribute>