Schema documentation for

Schema for specifying the quantum numbers of closed-shell asymmetric top molecules

attribute form default:	unqualified
element form default:	qualified

A list of quantum numbers for closed-shell asymmetric top molecules

content:

complex

Complex Type

asymcs:Case

<asymcs:QNs>
  <asymcs:ElecStateLabel>{0,1}</asymcs:ElecStateLabel>
  <asymcs:vi mode="">{0,unbounded}</asymcs:vi>
  <asymcs:vibInv>{0,1}</asymcs:vibInv>
  <asymcs:vibSym group="">{0,1}</asymcs:vibSym>
  <asymcs:J>{0,1}</asymcs:J>
  <asymcs:Ka>{0,1}</asymcs:Ka>
  <asymcs:Kc>{0,1}</asymcs:Kc>
  <asymcs:rotSym group="">{0,1}</asymcs:rotSym>
  <asymcs:rovibSym group="">{0,1}</asymcs:rovibSym>
  <asymcs:I nuclearSpinRef="">{0,1}</asymcs:I>
  <asymcs:Fj j="" nuclearSpinRef="">{0,unbounded}</asymcs:Fj>
  <asymcs:F nuclearSpinRef="">{0,1}</asymcs:F>
  <asymcs:r name="">{0,unbounded}</asymcs:r>
  <asymcs:parity>{0,1}</asymcs:parity>
</asymcs:QNs>

<xs:element name="QNs" type="asymcs:QNsType">
  <xs:annotation>
    <xs:documentation>A list of quantum numbers for closed-shell asymmetric 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="asymcs:r"/>
    <xs:field xpath="@name"/>
  </xs:unique>
  <!-- the mode index of Vi must be unique within each state -->
  <xs:unique name="vi-mode">
    <xs:selector xpath="asymcs:vi"/>
    <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="asymcs: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="asymcs:Fj"/>
    <xs:field xpath="@j"/>
  </xs:unique>
</xs:element>

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

content:	simple
minOccurs:	0
maxOccurs:	1

<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>

A vibrational quantum number, v_i

content:	complex
minOccurs:	0
maxOccurs:	unbounded

QName

Type

Fixed

Default

Use

Annotation

mode

xs:nonNegativeInteger

required

The label identifying the normal mode of this vibrational quantum number

<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>

Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'a' or 's'

content:	simple
minOccurs:	0
maxOccurs:	1

<xs:element name="vibInv" type="ctypes:ASParityType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'a' or 's'</xs:documentation>
  </xs:annotation>
</xs:element>

Symmetry species of the rotational wavefunction, in some appropriate symmetry group

content:	complex
minOccurs:	0
maxOccurs:	1

QName

Type

Fixed

Default

Use

Annotation

group

optional

a string identifying the symmetry group this species belongs to

<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>

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

content:	simple
minOccurs:	0
maxOccurs:	1

<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>

The rotational quantum label, Ka, correlating to K in the prolate symmetric top limit

content:	simple
minOccurs:	0

<xs:element name="Ka" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The rotational quantum label, Ka, correlating to K in the prolate symmetric top limit</xs:documentation>
  </xs:annotation>
</xs:element>

The rotational quantum label, Kc, correlating to K in the oblate symmetric top limit

content:	simple
minOccurs:	0

<xs:element name="Kc" type="xs:nonNegativeInteger" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The rotational quantum label, Kc, correlating to K in the oblate symmetric top limit</xs:documentation>
  </xs:annotation>
</xs:element>

Symmetry species of the rotational wavefunction, in some appropriate symmetry group

content:	complex
minOccurs:	0
maxOccurs:	1

QName

Type

Fixed

Default

Use

Annotation

group

optional

a string identifying the symmetry group this species belongs to

<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>

Symmetry species of the rovibrational wavefunction, rotSym x vibSym, in some appropriate symmetry group

content:	complex
minOccurs:	0
maxOccurs:	1

QName

Type

Fixed

Default

Use

Annotation

group

optional

a string identifying the symmetry group this species belongs to

<xs:element name="rovibSym" type="ctypes:SymmetrySpeciesType" minOccurs="0" maxOccurs="1">
  <xs:annotation>
    <xs:documentation>Symmetry species of the rovibrational wavefunction, rotSym x vibSym, in some appropriate symmetry group</xs:documentation>
  </xs:annotation>
</xs:element>

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 + ...

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="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>

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)

content:	complex
minOccurs:	0
maxOccurs:	unbounded

QName

Type

Fixed

Default

Use

Annotation

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

<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>

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

content:	complex
minOccurs:	0
maxOccurs:	1

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" 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>

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.

content:	complex
minOccurs:	0
maxOccurs:	unbounded

QName

Type

Fixed

Default

Use

Annotation

name

required

a string identifying this ranking index

<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>

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

content:	simple
minOccurs:	0
maxOccurs:	1

<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>

Element

asymcs:QNs

<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>
    <!-- vibInv -->
    <xs:element name="vibInv" type="ctypes:ASParityType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system: 'a' or 's'</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>
    <!-- Ka -->
    <xs:element name="Ka" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The rotational quantum label, Ka, correlating to K in the prolate symmetric top limit</xs:documentation>
      </xs:annotation>
    </xs:element>
    <!-- Kc -->
    <xs:element name="Kc" type="xs:nonNegativeInteger" minOccurs="0">
      <xs:annotation>
        <xs:documentation>The rotational quantum label, Kc, correlating to K in the oblate symmetric top limit</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>
    <!-- rovibSym -->
    <xs:element name="rovibSym" type="ctypes:SymmetrySpeciesType" minOccurs="0" maxOccurs="1">
      <xs:annotation>
        <xs:documentation>Symmetry species of the rovibrational wavefunction, rotSym x vibSym, 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

asymcs:Case

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

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

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

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

use:	required
fixed:	asymcs

Complex Type

asymcs:ThisCase

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

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