7. lpcs: Closed-shell, linear polyatomic molecules

ElecStateLabel

Description

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

XML element

lpcs:ElecStateLabel

Attributes

None.

Restrictions

  • string

vi

Description

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

XML element

lpcs: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

lpcs: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 the total vibrational angular momentum quantum number associated with resultant vibrational angular momentum about the internuclear axis.

XML element

lpcs: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.

XML element

lpcs:vibInv

Attributes

None.

Restrictions

  • 'g' or 'u'

vibRefl

Description

vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system.

XML element

lpcs:vibRefl

Attributes

None.

Restrictions

  • '+' or '-'

J

Description

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

XML element

lpcs: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 or more identical nuclei, I = I1 + I2 + ....

XML element

lpcs: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

lpcs: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

lpcs: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

lpcs: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

lpcs: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

lpcs: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

lpcs:asSym

Attributes

None.

Restrictions

  • 's' or 'a'