The structure and bonding of Li3H ion-pair states

J. A. Montgomery; H. H. Michels; O. F. Güner; K. Lammertsma

doi:10.1016/S0009-2614(89)87076-9

The structure and bonding of Li₃H ion-pair states

J. A. Montgomery, H. H. Michels, O. F. Güner, K. Lammertsma

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7 Citations (Scopus)

Abstract

Ab initio calculations on Li₃H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li₃H minimum is a planar C_2v structure with H^- -Li⁺₃ ion-pair character. The pyramidal C_3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G^**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.

Original language	English
Pages (from-to)	291-295
Number of pages	5
Journal	Chemical Physics Letters
Volume	161
Issue number	3
DOIs	https://doi.org/10.1016/S0009-2614(89)87076-9
Publication status	Published - 15 Sept 1989
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(89)87076-9

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abstract = "Ab initio calculations on Li3H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li3H minimum is a planar C2v structure with H- -Li+3 ion-pair character. The pyramidal C3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.",

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AU - Montgomery, J. A.

AU - Michels, H. H.

AU - Güner, O. F.

AU - Lammertsma, K.

PY - 1989/9/15

Y1 - 1989/9/15

N2 - Ab initio calculations on Li3H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li3H minimum is a planar C2v structure with H- -Li+3 ion-pair character. The pyramidal C3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.

AB - Ab initio calculations on Li3H ion-pair states and a topological analysis of the charge density of the resulting optimized structures are reported. The global Li3H minimum is a planar C2v structure with H- -Li+3 ion-pair character. The pyramidal C3v structure, which is 21.5 kcal/mol higher in energy (MP2/6-311 + + G**), Although vibrational analysis indicates this structure to be a true minimum on the potential energy surface, inclusion of the vibrational zero-point energy makes the thermodynamic stability of this structure questionable.

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DO - 10.1016/S0009-2614(89)87076-9

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SP - 291

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

The structure and bonding of Li₃H ion-pair states

Abstract

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