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Electronic Spectroscopy and Photoreactivity of Transition Metal Complexes: Quantum Chemistry and Wave Packet Dynamics

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Transition Metal and Rare Earth Compounds

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 241))

Abstract

The most significant developments in quantum chemistry and wave packet dynamics providing the theoretical tools to study the electronic spectroscopy and photoreactivity of transition metal complexes are presented. The difficulties inherent to this class of molecules as well as the degree of maturity of the computational methods are discussed. Recent applications in transition metal coordination chemistry are selected to outline and to illustrate the necessity for a strong interplay between theory and experiments.

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Abbreviations

B3LYP:

Becke’s three parameters Lee, Yang, Parr functional

CASPT2:

Complete Active Space Perturbation Theory 2nd Order

CASSCF:

Complete Active Space SCF

CCSD:

Coupled Cluster Single Double

CCSD(T):

CCSD (Triple)

CI:

Configuration Interaction

DFT:

Density Functional Theory

EOM-CCSD:

Equation of Motion CCSD

MC-SCF:

Multiconfiguration-SCF

MP2:

Moller Plesset 2nd Order

MR-CI:

Multireference CI

MS-CASPT2:

Multistate CASPT2

RASSCF:

Restricted Active Space SCF

RHF:

Restricted Hartree Fock

SAC-CI:

Symmetry Adapted Cluster-CI

SCF:

Self Consistent Field

SS-CASPT2:

Singlestate CASPT2

TD-DFT:

Time Dependent-Density Functional Theory

Δ-SCF:

Delta-SCF

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  1. Laboratoire de Chimie Quantique, UMR 7551 CNRS/Université Louis Pasteur, 4 Rue Blaise Pascal, 67000, Strasbourg, France

    Chantal Daniel

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Daniel, C. Electronic Spectroscopy and Photoreactivity of Transition Metal Complexes: Quantum Chemistry and Wave Packet Dynamics. In: Transition Metal and Rare Earth Compounds. Topics in Current Chemistry, vol 241. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b96862

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  • DOI: https://doi.org/10.1007/b96862

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