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.
โฆ LIBER โฆ
An LCAO-MO-CNDO/2 study of triaminophosphine and triaminophosphine oxide, sulphide and borane
โ Scribed by R. Dorschner; F. Choplin; G. Kaufmann
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 670 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0022-2860
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The charge-transfer complexes of 12 with the n-donors diethyl ether and diethyl sulfide were studied at the Hartree-Fock and MP2 levels. The structures were fully optimized using the 3-21G ( \* ) basis set as well as with effective core potentials. The calculations consistently yield a C2v structure