ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.
XML element
sphos:ElecStateLabel
Attributes
None.
Restrictions
- string
elecSym
Description
elecSym is the symmetry species of the electronic wavefunction described by some symmetry group.
XML element
sphos:elecSym
Attributes
- group: the symmetry group to which this species belongs
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 (for molecules with a centre of symmetry).
XML element
sphos:elecInv
Attributes
None.
Restrictions
- 'g' or 'u'
S
Description
S is the quantum number associated with the total electronic spin angular momentum, S.
XML element
sphos: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
sphos: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
sphos: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
vibSym
Description
vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.
XML element
sphos: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
sphos: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
sphos:N
Attributes
None.
Restrictions
- non-negative integer
rotSym
Description
rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.
XML element
sphos: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
sphos: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
sphos: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
sphos: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
sphos: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
sphos:r
Attributes
name: a string identifying this ranking indexRestrictions
- positive integer
sym
Description
sym is A named symmetry label, in some appropriate symmetry group.
XML element
sphos:sym
Attributes
- name: the name of this symmetry label
- group: the symmetry group to which this symmetry label applies
Restrictions
stringparity
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
sphos:parity
Attributes
None.
Restrictions
- '+' or '-'