Theoretical study of the structure of tetraborane(10)
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Add time:08/12/2019 Source:sciencedirect.com
Fully optimized geometries are reported for two possible isomers of B4H10. At the restricted Hartree-Fock level, the unobserved bisdiborane isomer is lower in energy than the observed isomer. Generalized-molecular-orbital, configuration-interaction calculations show that electron correlation is responsible for this reversal. Electron correlation may be important in stabilizing other cluster molecules.
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