Simple mixed hydrides of boron, aluminum, and gallium: AlBH6, AlGaH6, and BGaH6

Mark J. Van Der Woerd; Koop Lammertsma; Brian J. Duke; Henry F. Schaefer

doi:10.1063/1.461146

Simple mixed hydrides of boron, aluminum, and gallium: AlBH₆, AlGaH₆, and BGaH₆

Mark J. Van Der Woerd, Koop Lammertsma, Brian J. Duke, Henry F. Schaefer

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Abstract

Equilibrium structures, harmonic vibrational frequencies, and binding energies of the mixed diboranes AlBH₆, BGaH₆, and AlGaH₆ were obtained from ab initio quantum mechanical methods using various basis sets and levels of theory to estimate the effects of electron correlation. Good agreement is found with the experimental IR spectroscopic data on BGaH₆. The calculated order of the binding energies with respect to the monomers is AlBH₆ > B₂ H₆ > Al₂ H₆ > BGaH₆ > AlGaH₆ > Ga₂ H₆. The nature of the bonding in these systems is examined using Bader's theory of atoms in molecules.

Original language	English
Pages (from-to)	1160-1167
Number of pages	8
Journal	Journal of Chemical Physics
Volume	95
Issue number	2
DOIs	https://doi.org/10.1063/1.461146
Publication status	Published - 1991
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Simple mixed hydrides of boron, aluminum, and gallium: AlBH6, AlGaH6, and BGaH6",

abstract = "Equilibrium structures, harmonic vibrational frequencies, and binding energies of the mixed diboranes AlBH6, BGaH6, and AlGaH6 were obtained from ab initio quantum mechanical methods using various basis sets and levels of theory to estimate the effects of electron correlation. Good agreement is found with the experimental IR spectroscopic data on BGaH6. The calculated order of the binding energies with respect to the monomers is AlBH6 > B2 H6 > Al2 H6 > BGaH6 > AlGaH6 > Ga2 H6. The nature of the bonding in these systems is examined using Bader's theory of atoms in molecules.",

author = "{Van Der Woerd}, {Mark J.} and Koop Lammertsma and Duke, {Brian J.} and Schaefer, {Henry F.}",

year = "1991",

doi = "10.1063/1.461146",

language = "English",

volume = "95",

pages = "1160--1167",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - Simple mixed hydrides of boron, aluminum, and gallium

T2 - AlBH6, AlGaH6, and BGaH6

AU - Van Der Woerd, Mark J.

AU - Lammertsma, Koop

AU - Duke, Brian J.

AU - Schaefer, Henry F.

PY - 1991

Y1 - 1991

N2 - Equilibrium structures, harmonic vibrational frequencies, and binding energies of the mixed diboranes AlBH6, BGaH6, and AlGaH6 were obtained from ab initio quantum mechanical methods using various basis sets and levels of theory to estimate the effects of electron correlation. Good agreement is found with the experimental IR spectroscopic data on BGaH6. The calculated order of the binding energies with respect to the monomers is AlBH6 > B2 H6 > Al2 H6 > BGaH6 > AlGaH6 > Ga2 H6. The nature of the bonding in these systems is examined using Bader's theory of atoms in molecules.

AB - Equilibrium structures, harmonic vibrational frequencies, and binding energies of the mixed diboranes AlBH6, BGaH6, and AlGaH6 were obtained from ab initio quantum mechanical methods using various basis sets and levels of theory to estimate the effects of electron correlation. Good agreement is found with the experimental IR spectroscopic data on BGaH6. The calculated order of the binding energies with respect to the monomers is AlBH6 > B2 H6 > Al2 H6 > BGaH6 > AlGaH6 > Ga2 H6. The nature of the bonding in these systems is examined using Bader's theory of atoms in molecules.

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U2 - 10.1063/1.461146

DO - 10.1063/1.461146

M3 - Article

AN - SCOPUS:0346843860

SN - 0021-9606

VL - 95

SP - 1160

EP - 1167

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 2

ER -

Simple mixed hydrides of boron, aluminum, and gallium: AlBH₆, AlGaH₆, and BGaH₆

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