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Théorie MNDO du dia...
Théorie MNDO du diamagnétisme moléculaire
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Gayoso, J (författare)
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- Salhi, Nessima (författare)
- Department of Chemistry, University of Science, Alger
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(creator_code:org_t)
- Paris : Gauthier-Villars, 1987
- 1987
- Franska.
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Ingår i: Comptes rendus de l'Académie des sciences. Série 2, Mécanique, physique, chimie, sciences de l'univers, sciences de la terre. - Paris : Gauthier-Villars. - 0764-4450. ; 304, s. 881-884
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- 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
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- 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
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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