Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes

By using density functional theory, spin states, geometries, and mean static dipole polarizabilities of group VIIIA metallocenes M­(C5H5)2 (M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) are examined. For all metallocenes studied, comparison of the polarizability of the accessible spin states reveals t...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (17), p.2771-2778
Hauptverfasser:	Pansini, Fernando N. N, de Souza, Fábio A. L
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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