Chemical Data Processing Library C++ API - Version 1.1.1
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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... | |
Provides constants that are used to specify the degeneracy of the electronic state of radical atoms.
const unsigned int CDPL::Chem::RadicalType::NOT_RADICALIC = 0 |
Specifies that the atom is not a radical.
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.
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.
const unsigned int CDPL::Chem::RadicalType::TRIPLET = 3 |
Specifies that the atom is a triplet diradical.
Triplet diradicals have two spin-up electrons in adjacent, degenerate (equal energy) orbitals.