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Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many‐body contributions to the energy barriers of NaBH 4 , AlH 2 BH 4 , and GaH 2 BH 4
Author(s) -
Barone Vincenzo,
Minichino Camilla,
Lelj Francesco,
Russo Nino
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090510
Subject(s) - pseudopotential , ab initio , chemistry , ab initio quantum chemistry methods , computational chemistry , denticity , hartree–fock method , electronic correlation , atomic physics , molecular physics , metal , physics , molecule , organic chemistry
The relative stabilities of the bidentate and tridentate configurations of the complex hydrides NaBH 4 , AlH 2 BH 4 , and GaH 2 BH 4 have been computed both at the Hartree‐Fock and post‐Hartree‐Fock levels using the ab initio pseudopotential method. For both compounds correlation effects favor the configurations with the highest coordination of the metal. The changes with respect to HF results are not very large, so that second‐order perturbative computation of correlation energy is sufficient to give accurate results.