ElecStateLabel

XML Element

lpos:ElecStateLabel

Description

ElecStateLabel is a label identifying the electronic state.

Attributes

None

Restrictions

string

elecInv

XML Element

lpos: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'

elecRefl

XML Element

lpos:elecRefl

Description

elecRefl is the parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system).

Attributes

None

Restrictions

'+' or '-'

S

XML Element

lpos: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

lpos: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

lpos: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; if two or more degenerate vibrations are excited, l_i is only approximately defined (i.e. it is not a totally good quantum number) - see e.g. Herzerg II, p.212.

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

l

XML Element

lpos:l

Description

l is the total vibrational angular momentum quantum number associated with resultant vibrational angular momentum about the internuclear axis.

Attributes

None

Restrictions

non-negative integer

vibInv

XML Element

lpos:vibInv

Description

vibInv is the parity of the vibronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

Attributes

None

Restrictions

'g' or 'u'

vibRefl

XML Element

lpos:vibRefl

Description

vibRefl is the parity of the vibronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system.

Attributes

None

Restrictions

'+' or '-'

J

XML Element

lpos: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; J ≥ |l|

N

XML Element

lpos: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

I

XML Element

lpos: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, matching /Q.+/ 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

lpos: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

lpos: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, matching /Q.+/ 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

lpos: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

lpos: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 '-'

kronigParity

XML Element

lpos:kronigParity

Description

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system..

Attributes

None

Restrictions

'e' or 'f'

asSym

XML Element

lpos:asSym

Description

asSym is (for linear molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of the identical nuclei (P₁₂), according to whether they are bosons or fermions respectively.

Attributes

None

Restrictions

's' or 'a'