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Theoretical Bioinorganic Spectroscopy

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Atomistic Approaches in Modern Biology

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 268))

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Abbreviations

ABS:

absorption spectroscopy

CASSCF:

complete active space SCF

CD:

circular dichroism

DFT:

density functional theory

ENDOR:

electron-nuclear double resonance

EPR:

electron paramagnetic resonance

ESEEM:

electron spin echo envelope modulation

ET:

electron transfer

EXAFS:

extended X-ray absorption fine structure

HDvV:

Heisenberg–Dirac–vanVleck Hamiltonian

HF:

Hartree–Fock

HFCs:

hyperfine coupling constants

HYSCORE:

hyperfine sublevel correlation

MB:

Mössbauer

MCD:

magnetic circular dichroism

MCSCF:

multiconfigurational self-consistent field

MD:

molecular dynamics

MO:

molecular orbital

MRCI:

multi reference configuration interaction

MRPT:

multi reference perturbation theory

NMR:

nuclear magnetic resonance

NQCs:

nuclear quadrupole coupling constants

OZ:

orbital Zeeman

PCET:

proton-coupled electron transfer

QM/MM:

quantum mechanical/molecular mechanical

rR:

resonance-Raman

SCF:

self-consistent field

SH:

spin-Hamiltonian

SOC:

spin-orbit coupling

SOMF:

spin-orbit mean-field

SOMO:

semi occupied molecular orbital

SORCI:

spectroscopy oriented configuration interaction

SS:

spin–spin

TauD:

taurine/α-ketoglutarate dioxygenase

TDA:

Tamm–Dancoff approximation

TD-DFT:

time-dependent DFT

XAS:

X-ray absorption

XC:

exchange-correlation

ZFS:

zero-field splitting

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Authors and Affiliations

  1. Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, 53115, Bonn, Germany

    Sebastian Sinnecker & Frank Neese

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  1. Sebastian Sinnecker
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  2. Frank Neese
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Correspondence to Frank Neese .

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Markus Reiher

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Sinnecker, S., Neese, F. (2006). Theoretical Bioinorganic Spectroscopy. In: Reiher, M. (eds) Atomistic Approaches in Modern Biology. Topics in Current Chemistry, vol 268. Springer, Berlin, Heidelberg . https://doi.org/10.1007/128_2006_081

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