1. dcs: Diatomic closed-shell molecules

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'