ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.
XML element
stcs:ElecStateLabel
Attributes
None.
Restrictions
- string
vi
Description
vi is the vibrational quantum number associated with the νi normal mode.
XML element
stcs: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
stcs: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 a signed quantum label often used to describe the total vibrational angular momentum.
XML element
stcs: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. Only really necessary for molecules with a low barrier to such an inversion (for example, NH3).
XML element
stcs:vibInv
Attributes
None.
Restrictions
- 's' or 'a'
vibSym
Description
vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.
XML element
stcs:vibSym
Attributes
- group: the symmetry group to which this species belongs
Restrictions
- string
J
Description
J is the quantum number associated with the total angular momentum excluding nuclear spin, J.
XML element
stcs:J
Attributes
None.
Restrictions
- non-negative integer
K
Description
K is the quantum number associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis.
XML element
stcs:K
Attributes
None.
Restrictions
- non-negative integer
- K ≤ J
rotSym
Description
rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.
XML element
stcs:rotSym
Attributes
- group: the symmetry group to which this species belongs
Restrictions
- string
rovibSym
Description
rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.
XML element
stcs:rovibsym
Attributes
- group: the symmetry group to which this species belongs
Restrictions
- string
I
Description
I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....
XML element
stcs: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
stcs: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
stcs: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
stcs: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
stcs:parity
Attributes
None.
Restrictions
- '+' or '-'