Ab initio calculations of the properties of simple alkali and alkaline earth organometallics

A systematic study is reported on the properties of a series of simple organometallic compounds of the type MR, where M is either an alkali (Li, Na, K) or alkaline earth (Be, Mg, Ca) metal atom and R is one of the organic substituents CH, CH 2 or CH 3. Electronic structures, equilibrium geometries...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1996-05, Vol.364 (2), p.107-119
Main Authors: Tyerman, Stephen C., Corlett, Gary K., Ellis, Andrew M., Claxton, Tom A.
Format: Article
Language:English
Subjects:
Ab initio calculation
Dissociation energy
Metal monomethyl
Metal monomethylene
Metal monomethylidyne
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Summary:A systematic study is reported on the properties of a series of simple organometallic compounds of the type MR, where M is either an alkali (Li, Na, K) or alkaline earth (Be, Mg, Ca) metal atom and R is one of the organic substituents CH, CH 2 or CH 3. Electronic structures, equilibrium geometries and dipole moments have been calculated at the SCF and MP2 levels of theory using quite large basis sets. Rather accurate MC bond dissociation energies have also been obtained by exploiting the highly ionic character of most of the molecules. This involved dissociating to the ionic limit and then employing experimental data to correct to the neutral dissociation limit. The good agreement between SCF and MP2 values obtained by this method leads us to conclude that the calculated dissociation energies are at worst within 0.2 eV of the true values, and in most cases are probably accurate to within 0.1 eV.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(96)04489-2