Theoretical Studies of Transition-Metal Hydrides. 1. Bond Energies for MH+with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn

J. Bruce Schilling; William A. Goddard; J. L. Beauchamp

doi:10.1021/ja00264a004

Theoretical Studies of Transition-Metal Hydrides. 1. Bond Energies for MH⁺with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn

J. Bruce Schilling
, William A. Goddard
, J. L. Beauchamp

California Institute of Technology

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

We present here consistent ab initio calculations (generalized valence bond plus configuration interaction) on the 11 molecules MH⁺with M = Ca through Zn. The ground-state symmetry, bond distance, vibration frequency, and bond energy are reported. The character of the wave function is used to analyze the bond energy and to rationalize the ground-state symmetry and spectroscopic properties. Excellent agreement (average error = 3.5 kcal) is found with recent experimental bond energies.

langue originale	Anglais
Pages (de - à)	582-584
Nombre de pages	3
journal	Journal of the American Chemical Society
Volume	108
Numéro de publication	4
Les DOIs	https://doi.org/10.1021/ja00264a004
état	Publié - 1 janv. 1986
Modification externe	Oui

Accès au document

10.1021/ja00264a004

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title = "Theoretical Studies of Transition-Metal Hydrides. 1. Bond Energies for MH+with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn",

abstract = "We present here consistent ab initio calculations (generalized valence bond plus configuration interaction) on the 11 molecules MH+with M = Ca through Zn. The ground-state symmetry, bond distance, vibration frequency, and bond energy are reported. The character of the wave function is used to analyze the bond energy and to rationalize the ground-state symmetry and spectroscopic properties. Excellent agreement (average error = 3.5 kcal) is found with recent experimental bond energies.",

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AU - Schilling, J. Bruce

AU - Goddard, William A.

AU - Beauchamp, J. L.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - We present here consistent ab initio calculations (generalized valence bond plus configuration interaction) on the 11 molecules MH+with M = Ca through Zn. The ground-state symmetry, bond distance, vibration frequency, and bond energy are reported. The character of the wave function is used to analyze the bond energy and to rationalize the ground-state symmetry and spectroscopic properties. Excellent agreement (average error = 3.5 kcal) is found with recent experimental bond energies.

AB - We present here consistent ab initio calculations (generalized valence bond plus configuration interaction) on the 11 molecules MH+with M = Ca through Zn. The ground-state symmetry, bond distance, vibration frequency, and bond energy are reported. The character of the wave function is used to analyze the bond energy and to rationalize the ground-state symmetry and spectroscopic properties. Excellent agreement (average error = 3.5 kcal) is found with recent experimental bond energies.

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DO - 10.1021/ja00264a004

M3 - Article

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SN - 0002-7863

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JF - Journal of the American Chemical Society

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