Open-shell,linear triatomic molecules

ElecStateLabel

XML Element

ltos:ElecStateLabel

Description

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc..

Attributes

None

Restrictions

string

elecInv

XML Element

ltos: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

ltos: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

ltos: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

ltos:v1

Description

v1 is the vibrational quantum number associated with the ν1 normal mode.

Attributes

None

Restrictions

non-negative integer

v2

XML Element

ltos:v2

Description

v2 is the vibrational quantum number associated with the doubly-degenerate ν2 normal mode.

Attributes

None

Restrictions

non-negative integer

l2

XML Element

ltos:l2

Description

l2 is the vibrational angular momentum quantum number associated with the degenerate bending vibration, ν2; positive and negative values distinguish l&endash;type doubling components.

Attributes

None

Restrictions

integer; |l2| = v2v2-2, ..., 1 or 0

v3

XML Element

ltos:v3

Description

v3 is the vibrational quantum number associated with the ν3 normal mode.

Attributes

None

Restrictions

non-negative integer

J

XML Element

ltos:J

Description

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

Attributes

None

Restrictions

non-negative integer

N

XML Element

ltos: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

F1

XML Element

ltos: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

ltos: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

ltos: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

ltos: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

ltos: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

ltos: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

ltos: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'