An ab Initio Study of the Collinear Reaction of Fe+ (4F) and Fe+(6D) with H2

M. Sodupe; J.M. Lluch; A. Oliva; F. Illas; J. Rubio

doi:10.1063/1.460622

An ab Initio Study of the Collinear Reaction of Fe⁺ (⁴F) and Fe⁺(⁶D) with H₂

M. Sodupe, J.M. Lluch, A. Oliva, F. Illas, J. Rubio

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Abstract

The collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 leading to FeH+ and H has been studied at the configuration interaction (CI) level of theory, using a relativistic pseudopotential approach. The 6D electronic state of Fe+ reacts with H2 through a very large energy barrier that slightly exceeds the endothermicity of the reaction. The 4F electronic state appears to be much more reactive than the 6D state, in good agreement with the experimental results. © 1991 American Institute of Physics.

Original language	English
Pages (from-to)	4352-4355
Journal	The Journal of Chemical Physics
Volume	94
Issue number	6
DOIs	https://doi.org/10.1063/1.460622
Publication status	Published - 1 Jan 1991

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title = "An ab Initio Study of the Collinear Reaction of Fe+ (4F) and Fe+(6D) with H2",

abstract = "The collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 leading to FeH+ and H has been studied at the configuration interaction (CI) level of theory, using a relativistic pseudopotential approach. The 6D electronic state of Fe+ reacts with H2 through a very large energy barrier that slightly exceeds the endothermicity of the reaction. The 4F electronic state appears to be much more reactive than the 6D state, in good agreement with the experimental results. {\textcopyright} 1991 American Institute of Physics.",

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AU - Illas, F.

AU - Rubio, J.

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N2 - The collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 leading to FeH+ and H has been studied at the configuration interaction (CI) level of theory, using a relativistic pseudopotential approach. The 6D electronic state of Fe+ reacts with H2 through a very large energy barrier that slightly exceeds the endothermicity of the reaction. The 4F electronic state appears to be much more reactive than the 6D state, in good agreement with the experimental results. © 1991 American Institute of Physics.

AB - The collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 leading to FeH+ and H has been studied at the configuration interaction (CI) level of theory, using a relativistic pseudopotential approach. The 6D electronic state of Fe+ reacts with H2 through a very large energy barrier that slightly exceeds the endothermicity of the reaction. The 4F electronic state appears to be much more reactive than the 6D state, in good agreement with the experimental results. © 1991 American Institute of Physics.

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JF - Journal of Chemical Physics

IS - 6

ER -

An ab Initio Study of the Collinear Reaction of Fe+ (4F) and Fe+(6D) with H2

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An ab Initio Study of the Collinear Reaction of Fe⁺ (⁴F) and Fe⁺(⁶D) with H₂