Théorie MNDO du diamagnétisme moléculaire

• Using gauge invariant atomic orbitals (GIAO) for LCAO expansion, the MNDO method has been adapted to studies in the field of molecular diamagnetism. The magnetic susceptibilities of a hydrocarbon series have been calculated exactly using the coupled Hartree-Fock perturbation technique (CHFP) developped by McWeeny. The numerical values obtained for mean susceptibilities and benzene diamagnetic anisotropy show that MNDO yields major improvements over CNDO or INDO

Subject headings

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Keyword

Theoretical study

MNDO method

Gauge invariance

Coupled Hartree Fock theory

Magnetic susceptibility

Magnetic anisotropy

Diamagnetism

Organic compounds

Hydrocarbon

Hydrogen Molecules

Carbon Molecules

Methane

Ethane

Acetylene

Ethylene

Benzene

Acetaldehyde

Chemistry

Kemi

Publication and Content Type

ref (subject category)

art (subject category)