dcs:ElecStateLabel
Description
dcs:ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.
XML element
dcs:ElecStateLabel
Attributes
None.
Restrictions
- string
v
Description
v is the vibrational quantum number.
XML element
dcs:v
Attributes
None.
Restrictions
- non-negative integer
J
Description
J is the quantum number associated with the total angular momentum excluding nuclear spin, J.
XML element
dcs:J
Attributes
None.
Restrictions
- non-negative integer
I
Description
I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.
XML element
dcs: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
F1
Description
F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.
XML element
dcs:F1
Attributes
- nuclearSpinRef: a label identifying the nuclear spin coupled to J to form this intermediate angular momentum
Restrictions
- non-negative integer or half-integer
- |J - I1| ≤ F1 ≤ J + I1
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 = F1 + I2 if both couplings are resolved. For identical nuclei, F = F + I, where I is the total nuclear spin angular momentum formed by coupling both spins.
XML element
dcs:F
Attributes
- nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) 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
dcs:r
Attributes
- name: a string identifying this ranking index
Restrictions
- positive integer
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.
XML element
dcs:parity
Attributes
None.
Restrictions
- '+' or '-'
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. For a closed shell, diatomic molecule (Σ+ electronic state), kronigParity is 'e' for all rotational states.
XML element
dcs:kronigParity
Attributes
None.
Restrictions
- 'e'
asSym
Description
asSym is (for diatomic 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.
XML element
dcs:asSym
Attributes
None.
Restrictions
- 's' or 'a'