Degenerate Li-H exchange in first-row hydrides: a charge density analysis

Pamidighantam V. Sudhakar; Koop Lammertsma; Paul von Ragué Schleyer

doi:10.1016/0166-1280(92)85018-G

Degenerate Li-H exchange in first-row hydrides: a charge density analysis

Pamidighantam V. Sudhakar, Koop Lammertsma, Paul von Ragué Schleyer

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

The degenerate Li-H exchange reaction in first-row hydrides was examined using ab initio molecular orbital theory including optimization of geometries at correlated second-order Møller-Plesset (MP2) perturbation theory and characterization of stationary points. Bader's electron density analyses on MP2 wavefunctions was used to delineate the nature of bonding in the lithium complexes. New bonding patterns emerge from this analysis. Ionic bonding dominates the lithium complexation except in the electron-deficient complexes of BeH₂ and BH₃. Subtle differences exist between the Hartree-Fock and MP2 structures.

Original language	English
Pages (from-to)	309-325
Number of pages	17
Journal	Journal of Molecular Structure: THEOCHEM
Volume	255
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(92)85018-G
Publication status	Published - 24 Mar 1992
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(92)85018-G

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title = "Degenerate Li-H exchange in first-row hydrides: a charge density analysis",

abstract = "The degenerate Li-H exchange reaction in first-row hydrides was examined using ab initio molecular orbital theory including optimization of geometries at correlated second-order M{\o}ller-Plesset (MP2) perturbation theory and characterization of stationary points. Bader's electron density analyses on MP2 wavefunctions was used to delineate the nature of bonding in the lithium complexes. New bonding patterns emerge from this analysis. Ionic bonding dominates the lithium complexation except in the electron-deficient complexes of BeH2 and BH3. Subtle differences exist between the Hartree-Fock and MP2 structures.",

author = "Sudhakar, {Pamidighantam V.} and Koop Lammertsma and {von Ragu{\'e} Schleyer}, Paul",

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AU - Sudhakar, Pamidighantam V.

AU - Lammertsma, Koop

AU - von Ragué Schleyer, Paul

PY - 1992/3/24

Y1 - 1992/3/24

N2 - The degenerate Li-H exchange reaction in first-row hydrides was examined using ab initio molecular orbital theory including optimization of geometries at correlated second-order Møller-Plesset (MP2) perturbation theory and characterization of stationary points. Bader's electron density analyses on MP2 wavefunctions was used to delineate the nature of bonding in the lithium complexes. New bonding patterns emerge from this analysis. Ionic bonding dominates the lithium complexation except in the electron-deficient complexes of BeH2 and BH3. Subtle differences exist between the Hartree-Fock and MP2 structures.

AB - The degenerate Li-H exchange reaction in first-row hydrides was examined using ab initio molecular orbital theory including optimization of geometries at correlated second-order Møller-Plesset (MP2) perturbation theory and characterization of stationary points. Bader's electron density analyses on MP2 wavefunctions was used to delineate the nature of bonding in the lithium complexes. New bonding patterns emerge from this analysis. Ionic bonding dominates the lithium complexation except in the electron-deficient complexes of BeH2 and BH3. Subtle differences exist between the Hartree-Fock and MP2 structures.

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

Degenerate Li-H exchange in first-row hydrides: a charge density analysis

Abstract

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