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Theoretical study of structural non-rigidity and non-classical rearrangement of the complex Li2BeH4 molecule

✍ Scribed by A.I. Boldyrev; L.P. Sukhanov; V.G. Zakhzevskii; O.P. Charkin

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 420 KB
Volume: 79
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)85006-3

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✦ Synopsis

The structure and stablty of different configuratlons of the LlzBeH4 molecule are calculated wthm the Hartree-Fock-Rootbaan method usmg double-zeta basis sets The cychc plane structure H-U H--BCH_-L, >H IS the ground state The clawcal structure LI+.[ BeHa] 2-* LI+ LS -2.5 kcal/mole lugher. An mtramolecuiar rearrangement IS predlcted.

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