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

Variables
const unsigned int	NOT_RADICALIC = 0
	Specifies that the atom is not a radical. More...

const unsigned int	SINGLET = 1
	Specifies that the atom is a singlet diradical. More...

const unsigned int	DOUBLET = 2
	Specifies that the atom is a doublet radical. More...

const unsigned 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.

Variable Documentation

◆ NOT_RADICALIC

const unsigned int CDPL::Chem::RadicalType::NOT_RADICALIC = 0

Specifies that the atom is not a radical.

◆ SINGLET

const unsigned int CDPL::Chem::RadicalType::SINGLET = 1

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.

◆ DOUBLET

const unsigned int CDPL::Chem::RadicalType::DOUBLET = 2

Specifies that the atom is a doublet radical.

Doublet radicals are simple free radicals with one unpaired electron.

◆ TRIPLET

const unsigned int CDPL::Chem::RadicalType::TRIPLET = 3

Specifies that the atom is a triplet diradical.