Orbitals

Some articles on orbital, orbitals:

Solvatochromism - Charge Transfer Bands
... Charge transfer bands (CT) in electronic spectra - Migration of an electron from an orbital that is predominantly metal in character to an orbital that is predominantly ligand in ... when the metal is in a high oxidation state and the ligands contain non-bonding electrons (p-orbitals), e.g ... is in a low oxidation state and the ligands have low-lying acceptor orbitals e.g ...
Spin Contamination - Open-shell Wave Functions
... theory, the wave function is approximated as a Slater determinant of spin-orbitals ... theory gives rise to different equations for the α and β orbitals ... to force double occupation of the lowest orbitals by constraining the α and β spatial distributions to be the same (restricted open-shell Hartree–Fo ...
Slater–Condon Rules - Mathematical Background
... In terms of an antisymmetrization operator acting upon a product of N orthonormal spin-orbitals (with r and σ denoting spatial and spin variables), a determinantal wavefunction is denoted as A wavefunction differing from this by only a single orbital (the m'th orbital) will be denoted as and a wavefunction differing by two orbitals will be denoted as For any particular one- or two-body operator, Ô, the Slater–Condon rules show how to simplify the following types of integrals Matrix elements for two wavefunctions differing by more than two orbitals vanish unless higher order interactions are introduced. ...
Localized Molecular Orbitals
... Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or a lone pair ... They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking advantage of ... ab initio quantum chemistry methods lead to delocalized orbitals which in general extend over an entire molecule and have the symmetry of the molecule ...
Triplet Oxygen
... has two unpaired electrons occupying two degenerate molecular orbitals ... These orbitals are classified as antibonding, so the O-O bond is weaker than the N-N bond in molecular nitrogen, where all bonding molecular orbitals are filled ...