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Remarkable interplay of electron correlation and relativity in the photodetachment spectrum of PtCl(6)2-.

作者信息

Pernpointner Markus, Breidbach Jörg, Cederbaum Lorenz S

机构信息

Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.

出版信息

J Chem Phys. 2005 Feb 8;122(6):064311. doi: 10.1063/1.1844494.

DOI:10.1063/1.1844494
PMID:15740376
Abstract

In this work we calculate the photoelectron spectrum of the PtCl(6) (2-) dianion by application of the recently developed third-order Dirac-Hartree-Fock implementation of the one-particle propagator technique allowing for a consistent treatment of spin-orbit and scalar relativistic effects together with electron correlation. For PtCl(6) (2-) a gas phase photoelectron spectrum is available showing clearly discernible structures not reproducible by a nonrelativistic or purely scalar-relativistic computation. A population analysis of the valence orbitals allows for an assignment of the photoelectron peaks and reveals the strong influence of relativity in combination with electron correlation.

摘要

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