- case prefix: hunda
- case ID: 2
ElecStateLabel
XML Element
hunda:ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc..
Attributes
None
Restrictions
string
elecInv
XML Element
hunda:elecInv
Description
elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.
Attributes
None
Restrictions
'g' or 'u'
elecRefl
XML Element
hunda:elecRefl
Description
elecRefl is the parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system).
Attributes
None
Restrictions
'+' or '-'
|Λ|
XML Element
hunda:Lambda
Description
|Λ| is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis.
Attributes
None
Restrictions
non-negative integer
|Σ|
XML Element
hunda:Sigma
Description
|Σ| is the quantum number associated with the magnitude of the projection of S onto the molecular axis.
Attributes
None
Restrictions
non-negative integer or half-odd integer; |Σ| = S, S-1, ..., 0.5 or 0
Ω
XML Element
hunda:Omega
Description
Ω is the quantum number associated with the projection of the total angular momentum (excluding nuclear spin), J, onto the molecular axis: Ω = |Λ + Σ| (or Ω = |Λ| + Σ if S > |Λ| > 0).
Attributes
None
Restrictions
non-negative integer or half-integer; |Ω| ≤ J
S
XML Element
hunda:S
Description
S is the quantum number associated with the total electronic spin angular momentum, S.
Attributes
None
Restrictions
non-negative integer or half-odd integer
v
XML Element
hunda:v
Description
v is the vibrational quantum number.
Attributes
None
Restrictions
non-negative integer
J
XML Element
hunda:J
Description
J is the quantum number associated with the total angular momentum excluding nuclear spin: J = L + S + R.
Attributes
None
Restrictions
non-negative integer or half-odd integer
F1
XML Element
hunda:F1
Description
F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.
Attributes
nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate angular momentum
Restrictions
non-negative integer or half-integer; |J - I1| ≤ F1 ≤ J + I1
F
XML Element
hunda:F
Description
F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = F1 + I2 if both couplings are resolved.
Attributes
nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) to form the total angular momentum
Restrictions
non-negative integer or half-integer
r
XML Element
hunda:r
Description
r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.
Attributes
name: a string identifying this ranking index
Restrictions
positive integer
parity
XML Element
hunda:parity
Description
parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.
Attributes
None
Restrictions
'+' or '-'
kronigParity
XML Element
hunda:kronigParity
Description
kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system.
Attributes
None
Restrictions
'e' or 'f'
asSym
XML Element
hunda:asSym
Description
asSym is (for diatomic molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of the identical nuclei (P12), according to whether they are bosons or fermions respectively.
Attributes
None
Restrictions
's' or 'a'