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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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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