Ab Initio SCF-Mo Study of the Chemisorption of Methane on Al and La Oxide Surfaces
โ Scribed by M.J. Capitan; J.A. Odriozola; A. Marquez; J.F. Sanz
- Book ID
- 112253371
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 516 KB
- Volume
- 156
- Category
- Article
- ISSN
- 0021-9517
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti
Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.