6. stcs: Closed shell, symmetric-top molecules

ElecStateLabel

Description

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

XML element

stcs:ElecStateLabel

Attributes

None.

Restrictions

  • string

vi

Description

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

XML element

stcs:vi

Attributes

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

Restrictions

  • non-negative integer

li

Description

li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.

XML element

stcs:li

Attributes

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

Restrictions

  • non-negative integer
  • |li| = vi, vi-2, ..., 1 or 0

l

Description

l is a signed quantum label often used to describe the total vibrational angular momentum.

XML element

stcs:l

Attributes

None.

Restrictions

  • 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. Only really necessary for molecules with a low barrier to such an inversion (for example, NH3).

XML element

stcs: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

stcs: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

stcs:J

Attributes

None.

Restrictions

  • non-negative integer

K

Description

K is the quantum number associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis.

XML element

stcs:K

Attributes

None.

Restrictions

  • non-negative integer
  • K ≤ J

rotSym

Description

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

XML element

stcs: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

stcs: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

stcs: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

stcs: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

stcs: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

stcs: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

stcs:parity

Attributes

None.

Restrictions

  • '+' or '-'