- case prefix: nltos
- case ID: 14
ElecStateLabel
XML Element
nltos:ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc..
Attributes
None
Restrictions
string
elecSym
XML Element
nltos: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
nltos: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
nltos: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
v1
XML Element
nltos:v1
Description
v1 is the vibrational quantum number associated with the ν1 normal mode.
Attributes
None
Restrictions
non-negative integer
v2
XML Element
nltos:v2
Description
v2 is the vibrational quantum number associated with the ν2 normal mode.
Attributes
None
Restrictions
non-negative integer
v3
XML Element
nltos:v3
Description
v3 is the vibrational quantum number associated with the ν3 normal mode.
Attributes
None
Restrictions
non-negative integer
J
XML Element
nltos: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
nltos: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
Ka
XML Element
nltos:Ka
Description
Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.
Attributes
None
Restrictions
non-negative integer; Ka ≤ J; Ka + Kc = J or J + 1
Kc
XML Element
nltos:Kc
Description
Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.
Attributes
None
Restrictions
non-negative integer; Kc ≤ J; Ka + Kc = J or J + 1
F1
XML Element
nltos: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 or more 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
F2
XML Element
nltos:F2
Description
F2 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 2 where three such couplings are resolved: F2 = F1 + I2; F2 is often not a good quantum number.
Attributes
nuclearSpinRef: a label identifying the nuclear spin coupled to F1 to form the intermediate angular momentum
Restrictions
non-negative integer or half-integer; |F1 - I2| ≤ F2 ≤ F1 + I2
F
XML Element
nltos:F
Description
F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one hyperfine coupling is resolved, F = F1 + I2 if two couplings are resolved, or F = F2 + I3 if all three couplings are resolved.
Attributes
nuclearSpinRef: a label identifying the nuclear spin coupled to J, F1, or F2 to form the total angular momentum
Restrictions
non-negative integer or half-integer; |F2 - I3| ≤ F ≤ F2 + I3
r
XML Element
nltos: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
nltos: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
nltos:asSym
Description
asSym is 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'