ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.
XML element
lpos:ElecStateLabel
Attributes
None.
Restrictions
- string
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.
XML element
lpos:elecInv
Attributes
None.
Restrictions
- 'g' or 'u'
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).
XML element
lpos:elecRefl
Attributes
None.
Restrictions
- '+' or '-'
|Λ|
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.
XML element
lpos:Lambda
Attributes
None.
Restrictions
- non-negative integer
S
Description
S is the quantum number associated with the total electronic spin angular momentum, S.
XML element
lpos:S
Attributes
None.
Restrictions
- non-negative integer or half-odd integer
vi
Description
vi is the vibrational quantum number associated with the νi normal mode.
XML element
lpos:vi
Attributes
- mode: a positive integer, identifying the normal mode that this quantum number is associated with
Restrictions
- non-negative integer
li
Description
li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.
XML element
lpos:li
Attributes
- mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with
Restrictions
- non-negative integer
- |li| = vi, vi-2, ..., 1 or 0
l
Description
l is the total vibrational angular momentum quantum number associated with resultant vibrational angular momentum about the internuclear axis.
XML element
lpos:l
Attributes
None.
Restrictions
- integer
vibInv
Description
vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.
XML element
lpos:vibInv
Attributes
None.
Restrictions
- 'g' or 'u'
vibRefl
Description
vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system.
XML element
lpos:vibRefl
Attributes
None.
Restrictions
- '+' or '-'
J
Description
J is the quantum number associated with the total angular momentum excluding nuclear spin, J.
XML element
lpos:J
Attributes
None.
Restrictions
- non-negative integer or half-odd integer
N
Description
N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.
XML element
lpos:N
Attributes
None.
Restrictions
- non-negative integer
- N ≥ |Λ|
I
Description
I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.
XML element
lpos:I
Attributes
- nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
- id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
Restrictions
- non-negative integer or half-integer
Fj
Description
Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.
XML element
lpos:Fj
Attributes
- nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
- j: an integer label identifying the order of the hyperfine coupling
Restrictions
- non-negative integer or half-integer
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 = Fj-1 + Ij if two or more such couplings are resolved.
XML element
lpos:F
Attributes
- nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
Restrictions
- non-negative integer or half-integer
r
Description
r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.
XML element
lpos:r
Attributes
name: a string identifying this ranking indexRestrictions
- positive integer
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.
XML element
lpos:parity
Attributes
None.
Restrictions
- '+' or '-'
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. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.
XML element
lpos:kronigParity
Attributes
None.
Restrictions
- 'e' or 'f'
asSym
Description
asSym is (for 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 identical nuclei (P12), according to whether they are bosons or fermions respectively.
XML element
lpos:asSym
Attributes
None.
Restrictions
- 's' or 'a'