ElecStateLabel
Description
ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.
XML element
nltos:ElecStateLabel
Attributes
None.
Restrictions
- string
elecSym
Description
elecSym is the symmetry species of the electronic wavefunction described by some symmetry group.
XML element
nltos:elecSym
Attributes
- group: the symmetry group to which this species belongs
Restrictions
- string
S
Description
S is the quantum number associated with the total electronic spin angular momentum, S.
XML element
nltos:S
Attributes
None.
Restrictions
- non-negative integer or half-odd integer
v1
Description
v1 is the vibrational quantum number associated with the ν1 normal mode.
XML element
nltos:v1
Attributes
None.
Restrictions
- non-negative integer
v2
Description
v2 is the vibrational quantum number associated with the ν2 normal mode.
XML element
nltos:v2
Attributes
None.
Restrictions
- non-negative integer
v3
Description
v3 is the vibrational quantum number associated with the ν3 normal mode.
XML element
nltos:v3
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
nltos:J
Attributes
None.
Restrictions
- non-negative integer
N
Description
N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.
XML element
nltos:N
Attributes
None.
Restrictions
- non-negative integer
Ka
Description
Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.
XML element
nltos:Ka
Attributes
None.
Restrictions
- non-negative integer
- Ka ≤ N
- Ka + Kc = N or N + 1
Kc
Description
Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.
XML element
nltos:Kc
Attributes
None.
Restrictions
- non-negative integer
- Kc ≤ N
- Ka + Kc = N or N + 1
I
Description
I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....
XML element
nltos: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 or three such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.
XML element
nltos:F1
Attributes
- nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate coupled angular momentum quantum number, F1
Restrictions
- non-negative integer or half-integer
- |J - I1| ≤ F1 ≤ J + I1
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.
XML element
nltos:F2
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
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.
XML element
nltos:F
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
Description
r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.
XML element
nltos:r
Attributes
name: a string identifying this ranking indexRestrictions
- 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
nltos: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 integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.
XML element
nltos:kronigParity
Attributes
None.
Restrictions
- 'e' or 'f'
asSym
Description
asSym is (for 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 identical nuclei (P12), according to whether they are bosons or fermions respectively.
XML element
nltos:asSym
Attributes
None.
Restrictions
- 's' or 'a'