Preferred Label : Hückel molecular orbital (HMO) theory;
IUPAC acronym : LCAO; HMO;
IUPAC definition : The simplest molecular orbital theory of π-conjugated molecular systems. It uses the
following approximations: π-electron approximation; LCAO representation of the π-molecular
orbitals; neglect of electron-electron and nuclear-nuclear repulsions (in fact, the
assumption that these cancel). The diagonal elements of the effective Hamiltonian,
coulombic integrals, and the off-diagonal elements, resonance integrals, (accounted
for only directly bonded atoms) are chosen as empirical parameters, all overlap integrals
being neglected.;
Origin ID : HT07035;
Automatic exact mappings (from CISMeF team)
- See also
The simplest molecular orbital theory of π-conjugated molecular systems. It uses the
following approximations: π-electron approximation; LCAO representation of the π-molecular
orbitals; neglect of electron-electron and nuclear-nuclear repulsions (in fact, the
assumption that these cancel). The diagonal elements of the effective Hamiltonian,
coulombic integrals, and the off-diagonal elements, resonance integrals, (accounted
for only directly bonded atoms) are chosen as empirical parameters, all overlap integrals
being neglected.
