Schema documentation for

Schema for specifying the quantum numbers for Hund's case (b) diatomic molecules

attribute form default:	unqualified
element form default:	qualified

A list of quantum numbers for Hund's case(b) diatomic molecules

content:

complex

Complex Type

hundb:Case

<hundb:QNs>
  <hundb:ElecStateLabel>{0,1}</hundb:ElecStateLabel>
  <hundb:elecInv>{0,1}</hundb:elecInv>
  <hundb:elecRefl>{0,1}</hundb:elecRefl>
  <hundb:Lambda>{0,1}</hundb:Lambda>
  <hundb:S>{0,1}</hundb:S>
  <hundb:v>{0,1}</hundb:v>
  <hundb:J>{0,1}</hundb:J>
  <hundb:N>{0,1}</hundb:N>
  <hundb:SpinComponentLabel>{0,1}</hundb:SpinComponentLabel>
  <hundb:I id="" nuclearSpinRef="">{0,1}</hundb:I>
  <hundb:F1 nuclearSpinRef="">{0,1}</hundb:F1>
  <hundb:F nuclearSpinRef="">{0,1}</hundb:F>
  <hundb:r name="">{0,1}</hundb:r>
  <hundb:parity>{0,1}</hundb:parity>
  <hundb:kronigParity>{0,1}</hundb:kronigParity>
  <hundb:asSym>{0,1}</hundb:asSym>
</hundb:QNs>

<xs:element name="QNs" type="hundb:QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for Hund's case(b) diatomic molecules</xs:documentation>
  </xs:annotation>
</xs:element>

The label of the electronic state: X, a, A, b, etc...

content:	simple
minOccurs:	0

<xs:element name="ElecStateLabel" type="xs:string" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The label of the electronic state: X, a, A, b, etc...</xs:documentation>
  </xs:annotation>
</xs:element>

Parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'g' or 'u'

content:	simple
minOccurs:	0
maxOccurs:	1

<xs:element name="elecInv" type="ctypes:UGParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'g' or 'u'</xs:documentation>
  </xs:annotation>
</xs:element>

Parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system: '+' or '-'

content:	simple
minOccurs:	0
maxOccurs:	1

<xs:element name="elecRefl" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the electronic 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>

The magnitude of the projection of the total electronic orbital angular momentum onto the internuclear axis

content:	simple
minOccurs:	0

<xs:element name="Lambda" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The magnitude of the projection of the total electronic orbital angular momentum onto the internuclear axis</xs:documentation>
  </xs:annotation>
</xs:element>

The total electronic spin angular momentum quantum number

content:	simple
minOccurs:	0

pattern

\d+(\.[0|5]?)?

<xs:element name="S" type="ctypes:AMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The total electronic spin angular momentum quantum number</xs:documentation>
  </xs:annotation>
</xs:element>

The vibrational quantum number, v

content:	simple
minOccurs:	0

<xs:element name="v" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The vibrational quantum number, v</xs:documentation>
  </xs:annotation>
</xs:element>

The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin

content:	simple
minOccurs:	0

pattern

\d+(\.[0|5]?)?

<xs:element name="J" type="ctypes:AMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin</xs:documentation>
  </xs:annotation>
</xs:element>

The quantum number associated with the total angular momentum excluding electronic and nuclear spin: J = N + S

content:	simple
minOccurs:	0

<xs:element name="N" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number associated with the total angular momentum excluding electronic and nuclear spin: J = N + S</xs:documentation>
  </xs:annotation>
</xs:element>

The positive integer x identifying the spin-component label, Fx, of the state: x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950

content:	simple
minOccurs:	0

<xs:element name="SpinComponentLabel" type="xs:positiveInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The positive integer x identifying the spin-component label, Fx, of the state: x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950</xs:documentation>
  </xs:annotation>
</xs:element>

The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two individual nuclear spin angular momenta: I = I1 + I2 + ...

content:	complex
minOccurs:	0

QName

Type

Fixed

Default

Use

Annotation

restriction of xs:string

required

A label this coupled nuclear spin angular momentum quantum number

nuclearSpinRef

restriction of xs:string

required

A label identifying the nuclear spin to which an intermediate angular momentum is coupled

<xs:element name="I" type="ctypes:CoupledNuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two individual nuclear spin angular momenta: I = I1 + I2 + ...</xs:documentation>
  </xs:annotation>
</xs:element>

The quantum number, F1, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin. F1 may not be a good quantum number.

content:	complex
minOccurs:	0

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

<xs:element name="F1" type="ctypes:NuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number, F1, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin. F1 may not be a good quantum number.</xs:documentation>
  </xs:annotation>
</xs:element>

The quantum number, F, associated with the total angular momentum including nuclear spin

content:	complex
minOccurs:	0

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

<xs:element name="F" type="ctypes:NuclearSpinAMType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The quantum number, F, associated with the total angular momentum including nuclear spin</xs:documentation>
  </xs:annotation>
</xs:element>

A named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

content:	complex
minOccurs:	0
maxOccurs:	1

QName

Type

Fixed

Default

Use

Annotation

name

required

a string identifying this ranking index

<xs:element name="r" type="ctypes:RankingType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>A named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.</xs:documentation>
  </xs:annotation>
</xs:element>

Total parity with respect to inversion through the molecular centre of mass in the laboratory coordinate system

content:	simple
minOccurs:	0

<xs:element name="parity" type="ctypes:PMParityType" minOccurs="0">
  <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>

Kronig parity ('e' or 'f')

content:	simple
minOccurs:	0
maxOccurs:	1

<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>

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.

content:	simple
minOccurs:	0
maxOccurs:	1

<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>

Element

hundb:QNs

<xs:complexType name="QNsType">
  <xs:sequence>
    <!-- ElecStateLabel -->
    <xs:element name="ElecStateLabel" type="xs:string" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The label of the electronic state: X, a, A, b, etc...</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- elecInv -->
    <xs:element name="elecInv" type="ctypes:UGParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'g' or 'u'</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- elecRefl -->
    <xs:element name="elecRefl" type="ctypes:PMParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the electronic 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>
    <!-- Lambda -->
    <xs:element name="Lambda" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The magnitude of the projection of the total electronic orbital angular momentum onto the internuclear axis</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- S -->
    <xs:element name="S" type="ctypes:AMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The total electronic spin angular momentum quantum number</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- v -->
    <xs:element name="v" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The vibrational quantum number, v</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- J -->
    <xs:element name="J" type="ctypes:AMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The rotational quantum number, J, associated with the total angular momentum excluding nuclear spin</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- N -->
    <xs:element name="N" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number associated with the total angular momentum excluding electronic and nuclear spin: J = N + S</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- Spin component label, Fx -->
    <xs:element name="SpinComponentLabel" type="xs:positiveInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The positive integer x identifying the spin-component label, Fx, of the state: x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- I -->
    <xs:element name="I" type="ctypes:CoupledNuclearSpinAMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number associated with the total nuclear spin angular momentum resulting from the coupling of two individual nuclear spin angular momenta: I = I1 + I2 + ...</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- F1 -->
    <xs:element name="F1" type="ctypes:NuclearSpinAMType" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The quantum number, F1, associated with the intermediate angular momentum due to coupling the rotational angular momentum with one nuclear spin. F1 may not be a good quantum number.</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- F -->
    <xs:element name="F" type="ctypes:NuclearSpinAMType" minOccurs="0">
      <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="1">
      <xs:annotation>
        <xs:documentation>A named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- parity -->
    <xs:element name="parity" type="ctypes:PMParityType" minOccurs="0">
      <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

hundb:Case

QName	Type	Fixed	Default	Use	Annotation
caseID	xs:string	hundb		required

<xs:complexType name="ThisCase" abstract="true">
  <xs:complexContent>
    <xs:restriction base="ctypes:BaseCase">
      <xs:attribute name="caseID" type="xs:string" use="required" fixed="hundb"/>
    </xs:restriction>
  </xs:complexContent>
</xs:complexType>

QName	Type	Fixed	Default	Use	Annotation
caseID	xs:string	hundb		required

<xs:complexType name="Case">
  <xs:complexContent>
    <xs:extension base="hundb:ThisCase">
      <xs:sequence>
        <xs:element ref="hundb:QNs" minOccurs="1" maxOccurs="1"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>

use:	required
fixed:	hundb

Complex Type

hundb:ThisCase

<xs:attribute name="caseID" type="xs:string" use="required" fixed="hundb"/>

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