The structure and propertIes of three lithmm-bonded complexes. HsN.. LIH, CzHa... LW, CzH, .-LiH, and tire hydrogenbonded analogues. H,N ..HF and CzHz J-IF, hare been investigated at the SCF double-zeta plus polarization Ievel. The changes of several properties of LI-bonded comple\es as a function o
Ab initio studies of some negative complexes of lithium compounds
β Scribed by Anne-Marie Sapse; Duli C. Jain
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 343 KB
- Volume
- 171
- Category
- Article
- ISSN
- 0009-2614
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Ab initio calculations using the 6-3 1 G' and the 6-3 11 G' basis sets are performed on HeO: , LiO: and N20$ complexes. In the HeO: and N20: complexes the positive charge is on the oxygen and the complexes are not bound with respect to dissociation into He or Nz and 0:. In the LiO: complex the posit
## Abstract Using a 6β311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal
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