8. asymcs: Closed-shell, asymmetric top molecules

ElecStateLabel

Description

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

XML element

asymcs:ElecStateLabel

Attributes

None.

Restrictions

  • string

vi

Description

vi is the vibrational quantum number associated with the νi normal mode.

XML element

asymcs:vi

Attributes

  • mode: a positive integer, identifying the normal mode that this quantum number is associated with

Restrictions

  • non-negative integer

vibInv

Description

vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

XML element

asymcs:vibInv

Attributes

None.

Restrictions

  • 's' or 'a'

vibSym

Description

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

XML element

asymcs:vibSym

Attributes

  • group: the symmetry group to which this species belongs

Restrictions

  • string

J

Description

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

XML element

asymcs:J

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

asymcs:Ka

Attributes

None.

Restrictions

  • non-negative integer
  • Ka ≤ J
  • Ka + Kc = J or J + 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

asymcs:Kc

Attributes

None.

Restrictions

  • non-negative integer
  • Kc ≤ J
  • Ka + Kc = J or J + 1

rotSym

Description

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

XML element

asymcs:rotSym

Attributes

  • group: the symmetry group to which this species belongs

Restrictions

  • string

rovibSym

Description

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

XML element

asymcs:rovibsym

Attributes

  • group: the symmetry group to which this species belongs

Restrictions

  • string

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

asymcs: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

Fj

Description

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

XML element

asymcs:Fj

Attributes

  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
  • j: an integer label identifying the order of the hyperfine coupling

Restrictions

  • non-negative integer or half-integer

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 = Fj-1 + Ij if two or more such couplings are resolved.

XML element

asymcs:F

Attributes

  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) 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

asymcs: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

asymcs:parity

Attributes

None.

Restrictions

  • '+' or '-'