ElecStateLabel

XML Element

sphos:ElecStateLabel

Description

ElecStateLabel is a label identifying the electronic state.

Attributes

None

Restrictions

string

elecSym

XML Element

sphos:elecSym

Description

elecSym is the symmetry species of the electronic wavefunction described by some symmetry group..

Attributes

group: the symmetry group to which this species belongs

Restrictions

string

elecInv

XML Element

sphos: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..

Attributes

None

Restrictions

'g' or 'u'

S

XML Element

sphos:S

Description

S is the quantum number associated with the total electronic spin angular momentum, S.

Attributes

None

Restrictions

non-negative integer or half-odd integer

v_i

XML Element

sphos: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

sphos: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

sphos: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

sphos:J

Description

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

Attributes

None

Restrictions

non-negative integer or half-odd integer

N

XML Element

sphos:N

Description

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

Attributes

None

Restrictions

non-negative integer

rotSym

XML Element

sphos: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

sphos: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

sphos: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

sphos: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

sphos: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

sphos: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

sphos: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 '-'