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AB initio theoretical study of the structures and stabilities of the LiBeH3, Li2BeH4and LiBe2H5molecules

✍ Scribed by I. Tamássy-Lentei; J. Szaniszló


Book ID
112998323
Publisher
Springer-Verlag
Year
1989
Tongue
English
Weight
258 KB
Volume
65
Category
Article
ISSN
1219-7580

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Ab initio study of structure and stabili
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The structure and stability of different conii$wrations of the (LiBeHs):! dimer are calculA:ed within the Hartrw-Fock -Roothaan method using STOJG and double-zeta basis sets. The structure widt a diboran-like anion [Be2H6]\* and IW\\'O bridge Li+cations is favoured. The four nearest con@urstions are

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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 mtra