- case prefix: dcs
- case ID: 1
ElecStateLabel
XML Element
dcs:ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc..
Attributes
None
Restrictions
string
v
XML Element
dcs:v
Description
v is the vibrational quantum number.
Attributes
None
Restrictions
non-negative integer
J
XML Element
dcs:J
Description
J is the quantum number associated with the total angular momentum excluding nuclear spin, J.
Attributes
None
Restrictions
non-negative integer
F1
XML Element
dcs: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.
Attributes
nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate angular momentum
Restrictions
non-negative integer or half-integer; |J - I1| ≤ F1 ≤ J + I1
F
XML Element
dcs: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.
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
XML Element
dcs: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
dcs: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 '-'
asSym
XML Element
dcs: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.
Attributes
None
Restrictions
's' or 'a'