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Theoretical Bioinorganic Spectroscopy

  • Sebastian Sinnecker
  • Frank Neese
Chapter
Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 268)

Abstract

Keywords

Electron Paramagnetic Resonance Density Functional Theory Chem Phys Isomer Shift Density Functional Theory Calculation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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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Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  1. 1.Institut für Physikalische und Theoretische ChemieUniversität BonnBonnGermany

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