Theoretical investigation of structure and stability of oligomers of LiH,NaH, LiF,and NaF |
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Authors: | Martin Rupp Reinhart Ahlrichs |
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Institution: | (1) Theoretische Chemie, Institut für Physikalische Chemie und Elektrochemie der Universität Karlsruhe, D-7500 Karlsruhe, Federal Republic of Germany |
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Abstract: | The molecules LinHn, NanHn, LinFn, n=1,..., 4, and NaF and Na2F2 are investigated by means of extended basis set SCF and CEPA-PNO computations. In analogy to the D
2h
structure of dimers, it is found that trimers have a planar cyclic D
3h
equilibrium geometry. For the tetramer of LiH and NaH, the D
4h
structure has about the same energy as the 3-dimensional T
d structure, whereas the latter is definitely favoured for Li4F4. Correlation effects are investigated for the oligomerization of LiH and the dimerization of LiF. The effect of electron correlation on corresponding E turns out to be small (<4 kJ/mol), except for the case that the T
d tetramer is involved which has a rather large correlation energy. |
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Keywords: | Oligomers of LiH NaH LiF NaF Correlation effect on E" target="_blank">gif" alt="Delta" align="BASELINE" BORDER="0">E |
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