Ionic solvation in formic acid. A comparison of non-empirical and semi-empirical results for the cation/solvent complexes
✍ Scribed by B.M. Rode; M. Breuss; P. Schuster
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 484 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Tk e&Y surface for the planar Li+/HCOOH cotiplev is treated by means of ab initio &.lculations with a minimal GLO basis set: For several selected geometries, tlx results are compared' with those ob&ed 'tiith a larger basis set. Jn contrast :. to sk+etipirical calculations, the energy minimum for the cation is found to be situated along the C=O axis, independent of the size of the b&is set. The reasons for the discrepancy between semiemp&ical~and ab injtio results &e briefly discussed. Some experiine+ results concerning the Li*/HCOOH complex in solution are discussed in relation to the informa-,tion bbtaine&bv n&-empirical calculations.
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