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

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

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.

Original language	English
Pages (from-to)	582-584
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	108
Issue number	4
DOIs	https://doi.org/10.1021/ja00264a004
Publication status	Published - 1 Jan 1986
Externally published	Yes

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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 - Goddard, William A.

AU - Beauchamp, J. L.

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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

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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

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