Preferred Label : extended Hückel MO method;
Detailed label : extended Hückel MO method (EHMO);
IUPAC acronym : MO; EHMO; HMO;
IUPAC definition : A semi-empirical all-valence electron quantum mechanical method which uses the same
approximations, apart from π-approximation and neglect of overlap integrals, as those
of the Hückel molecular orbital theory. The method reproduces relatively well the
shapes and the order of energy levels of molecular orbitals. The account for overlap
makes it possible to describe the net destabilization caused by interaction of two
doubly occupied orbitals, which effect is not reproduced by HMO theory.;
Origin ID : ET07032;
Automatic exact mappings (from CISMeF team)
- See also
A semi-empirical all-valence electron quantum mechanical method which uses the same
approximations, apart from π-approximation and neglect of overlap integrals, as those
of the Hückel molecular orbital theory. The method reproduces relatively well the
shapes and the order of energy levels of molecular orbitals. The account for overlap
makes it possible to describe the net destabilization caused by interaction of two
doubly occupied orbitals, which effect is not reproduced by HMO theory.
