Ab Initio Calculations of the Structures and Vibrational Spectra of Ethene Complexes

To facilitate an objective comparison of the efficacy of the simulation of structural parameters and vibrational spectra of transition-metal complexes of commonly used ab initio methods, the geometries of the ethene complexes of Ni(0) and Ni(II) have been optimized using both ab initio and density f...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-01, Vol.108 (1), p.146-156
Hauptverfasser:	Alexander, Bruce D, Dines, Trevor J
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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