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A theoretical study of some possible alkyllithium hexamers

โœ Scribed by Lawrence J. Kirschenbaum; James M. Howell; Eric L. Singman

Book ID
105522419
Publisher
Springer
Year
1996
Tongue
English
Weight
597 KB
Volume
7
Category
Article
ISSN
1040-0400

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Three water hexamer structures found with a 3-2 1G basis set molecular orbital optimization method were explored with the HF//6-3 1 lG\* and HF/6-3 1 lG\*\* basis sets. Thermodynamic quantities and IR and Raman spectra were calculated. With the larger basis set the differences in electronic energy,