ElecStateLabel

XML Element

stcs:ElecStateLabel

Description

ElecStateLabel is a label identifying the electronic state.

Attributes

None

Restrictions

string

v_i

XML Element

stcs: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

stcs: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

vibInv

XML Element

stcs: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).

Attributes

None

Restrictions

's' or 'a'

vibSym

XML Element

stcs: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

stcs:J

Description

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

Attributes

None

Restrictions

non-negative integer

K

XML Element

stcs: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.

Attributes

None

Restrictions

non-negative integer; K≤J

rotSym

XML Element

stcs:rotSym

Description

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

Attributes

group: the symmetry group to which this species belongs

Restrictions

string

rovibSym

XML Element

stcs: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

stcs: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

stcs: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

stcs: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

stcs: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

stcs: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 '-'