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Ab initio calculations of the equilibrium constants of the gas-phase reactions C2H2 + OH− [rlhar2] C2H- + H2O and Li + H2O [rlhar2] LiOH + H

✍ Scribed by Petr Čársky; Rudolf Zahradník; Ivan Kozák

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
354 KB
Volume
41
Category
Article
ISSN
0009-2614

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✦ Synopsis

results of zb initio &culations for the two title reactions me reported. Temperature dependenrrs of cqniti& rium constants were obtained by a standard statistical-thermodynamic treatment for which all necessary molecular tortstants were generated by the ab initio SCF calculations of double zeta quality. For enthalpy terms the SCF energies were corrected For uxrelation effects by using known correlation energies of HaO, OH-and Li and by making justifiable assumptions about the correlation energies in &Hz, CzH-and LiOH.

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