CDPL.Chem.RadicalType Class Reference

Provides constants that are used to specify the degeneracy of the electronic state of radical atoms. More...

Inheritance diagram for CDPL.Chem.RadicalType:

Static Public Attributes
int	NOT_RADICALIC = 0
	Specifies that the atom is not a radical.
int	DOUBLET = 2
	Specifies that the atom is a doublet radical. More...
int	SINGLET = 1
	Specifies that the atom is a singlet diradical. More...
int	TRIPLET = 3
	Specifies that the atom is a triplet diradical. More...

Detailed Description

Provides constants that are used to specify the degeneracy of the electronic state of radical atoms.

Member Data Documentation

DOUBLET

int CDPL.Chem.RadicalType.DOUBLET = 2

static

Specifies that the atom is a doublet radical.

Doublet radicals are simple free radicals with one unpaired electron.

SINGLET

int CDPL.Chem.RadicalType.SINGLET = 1

static

Specifies that the atom is a singlet diradical.

Singlet diradicals have two electrons with antiparallel spin (+1/2 and –1/2) in one orbital. The other adjacent, degenerate (equal energy) orbital is empty.

TRIPLET

int CDPL.Chem.RadicalType.TRIPLET = 3

static

Specifies that the atom is a triplet diradical.

Triplet diradicals have two spin-up electrons in adjacent, degenerate (equal energy) orbitals.