ElecStateLabel

XML Element

sphcs:ElecStateLabel

Description

ElecStateLabel is a label identifying the electronic state.

Attributes

None

Restrictions

string

v_i

XML Element

sphcs:vi

Description

v_i is the vibrational quantum number associated with the ν_i normal mode.

Attributes

mode: a positive integer, identifying the normal mode that this quantum number is associated with

Restrictions

non-negative integer

l_i

XML Element

sphcs:li

Description

l_i is the vibrational angular momentum quantum number associated with the degenerate ν_i normal mode; positive and negative values distinguish l&endash;type doubling components.

Attributes

mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with

Restrictions

non-negative integer; |l_i| = v_i, v_i-2, ..., 1 or 0

vibSym

XML Element

sphcs:vibSym

Description

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

Attributes

group: the symmetry group to which this species belongs

Restrictions

string

J

XML Element

sphcs:J

Description

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

Attributes

group: the symmetry group to which this species belongs

Restrictions

non-negative integer

rotSym

XML Element

sphcs:rotSym

Description

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

Attributes

None

Restrictions

string

rovibSym

XML Element

sphcs:rovibSym

Description

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

Attributes

group: the symmetry group to which this species belongs

Restrictions

string

I

XML Element

sphcs:I

Description

I is the quantum number associated with the total nuclear spin angular momentum: I = I₁ + I₂ + ... where nuclei 1, 2, ... have individual nuclear spin angular momenta I₁, I₂, ....

Attributes

nuclearSpinRef: a label identifying the group of nuclear spins coupled to one another to form the a total nuclear spin angular momentum

Restrictions

non-negative integer or half-integer

F_j

XML Element

sphcs:Fj

Description

F_j 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 + I_j or F_j = F_j-1 + I_j; F_j is often not a good quantum number.

Attributes

• nuclearSpinRef: a label identifying the nuclear spin being coupled to J or F_j-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

XML Element

sphcs: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 = F_j-1 + I_j if two or more such couplings are resolved.

Attributes

nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F_j) to form the total angular momentum

Restrictions

non-negative integer or half-integer

r

XML Element

sphcs: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

sphcs: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 '-'