CDPL::Chem::RadicalType Namespace Reference

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

Variables
constexpr unsigned int	NOT_RADICALIC = 0
	Specifies that the atom is not a radical. More...
constexpr unsigned int	SINGLET = 1
	Specifies that the atom is a singlet diradical. More...
constexpr unsigned int	DOUBLET = 2
	Specifies that the atom is a doublet radical. More...
constexpr 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

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

constexpr

Specifies that the atom is not a radical.

SINGLET

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

constexpr

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

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

constexpr

Specifies that the atom is a doublet radical.

Doublet radicals are simple free radicals with one unpaired electron.

TRIPLET

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

constexpr

Specifies that the atom is a triplet diradical.

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