<xs:element name="QNs" type="stcs:QNsType"><xs:annotation><xs:documentation>A list of quantum numbers for closed-shell, symmetric 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="stcs:r"/><xs:field xpath="@name"/></xs:unique><!-- the mode index of Vi and li must be unique within each state --><xs:unique name="vi-mode"><xs:selector xpath="stcs:vi"/><xs:field xpath="@mode"/></xs:unique><xs:unique name="li-mode"><xs:selector xpath="stcs:li"/><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="stcs: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="stcs:Fj"/><xs:field xpath="@j"/></xs:unique></xs:element>
The label of the electronic state: X, a, A, b, etc...
Diagram
Type
xs:string
Properties
content:
simple
minOccurs:
0
maxOccurs:
1
Source
<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>
The label identifying the degenerate normal mode that this vibrational angular momentum quantum number applies to
Source
<xs:element name="li" type="ctypes:VibrationalAMQNType" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>A quantum number, l_i, associated with the vibrational angular momentum of the nu_i normal mode</xs:documentation></xs:annotation></xs:element>
A quantum number, l, used by some sources to describe the vibrational angular momentum
Diagram
Type
xs:integer
Properties
content:
simple
minOccurs:
0
maxOccurs:
unbounded
Source
<xs:element name="l" type="xs:integer" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>A quantum number, l, used by some sources to describe the vibrational angular momentum</xs:documentation></xs:annotation></xs:element>
<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>
a string identifying the symmetry group this species belongs to
Source
<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 quantum number, K, associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis
Diagram
Type
xs:nonNegativeInteger
Properties
content:
simple
minOccurs:
0
maxOccurs:
1
Source
<xs:element name="K" type="xs:nonNegativeInteger" minOccurs="0" maxOccurs="1"><xs:annotation><xs:documentation>The quantum number, K, associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis</xs:documentation></xs:annotation></xs:element>
a string identifying the symmetry group this species belongs to
Source
<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>
a string identifying the symmetry group this species belongs to
Source
<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 + ...
A label identifying the nuclear spin to which an intermediate angular momentum is coupled
Source
<xs:element name="I" type="ctypes:CoupledNuclearSpinAMType" minOccurs="0" maxOccurs="unbounded"><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)
A label identifying the nuclear spin to which an intermediate angular momentum is coupled
Source
<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>
A label identifying the nuclear spin to which an intermediate angular momentum is coupled
Source
<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.
<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>
<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: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><!-- li --><xs:element name="li" type="ctypes:VibrationalAMQNType" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>A quantum number, l_i, associated with the vibrational angular momentum of the nu_i normal mode</xs:documentation></xs:annotation></xs:element><!-- l --><xs:element name="l" type="xs:integer" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>A quantum number, l, used by some sources to describe the vibrational angular momentum</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><!-- K --><xs:element name="K" type="xs:nonNegativeInteger" minOccurs="0" maxOccurs="1"><xs:annotation><xs:documentation>The quantum number, K, associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis</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:CoupledNuclearSpinAMType" minOccurs="0" maxOccurs="unbounded"><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>