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ELECTRONIC
STRUCTURE AND
PROPERTIES OF
TRANSITION METAL
COMPOUNDS
ELECTRONIC
STRUCTURE AND
PROPERTIES OF
TRANSITION METAL
COMPOUNDS
Introduction to the Theory
Second Edition
ISAAC B. BERSUKER
The University of Texas at Austin
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10 9 8 7 6 5 4 3 2 1
To my grandsons Eugene and Kirill
CONTENTS
Preface xxi
Foreword to the First Edition xxv
Mathematical Symbols xxvii
Abbreviations xxxiii
vii
viii CONTENTS
2 Atomic States 18
2.1 One-Electron States, 18
Angular and Radial Functions, 18
Orbital Overlaps: Hybridized Functions, 24
Spin–Orbital Interaction, 27
Relativistic Atomic Functions, 30
2.2 Multielectron States: Energy Terms, 35
Electronic Configurations and Terms, 35
Multielectron Wavefunctions, 40
Slater–Condon and Racah Parameters, 42
The Hartree–Fock Method, 46
Summary Notes, 51
Questions, 51
Exercises and Problems, 52
References, 52
Exercises, 82
References, 83
Appendixes
Appendix 1. Tables of Characters of Irreducible Representations of
Most Usable Symmetry Point Groups and Direct Products
of Some Representations, 692
Appendix 2. General Expressions for the Matrix Element Vmm of
Perturbation of the States of One d Electron in Crystal
Fields of Arbitrary Symmetry, 697
Appendix 3. Calculation of the Destabilization and Splitting of the
States of One d Electron in Crystal Fields of Different
Symmetries, 700
MATHEMATICAL SYMBOLS xxxi
λ covalence parameter
spin–orbital interaction constant
λ dimensionless vibronic constant
μ chemical potential
ligand dipole moment
magnetic moment
ν vibrational frequency, vibrational quantum number
electron transition frequency
incident irradiation frequency
δ optical bandwidth
pairing energy
term of linear molecule
π π MO, π bonds
ω vibrational frequency
total wavefunction
ψ one-electron wavefunction
, ψ, , ϕ, χ wavefunctions
ρ, θ, φ nuclear polar coordinates
ρ electron charge density
ρ
deformation density
in summation over i
i=m summation over i from m to n
ij summation over i and j except i = j
σ σ MO, σ bond
Pauli matrix
τ lifetime, relaxation time
ligand MO wavefunction
multielectron wavefunction
ϕ one-electron atomic or MO wavefunction
χ nuclear wavefunction
relativistic spinor
magnetic susceptibility
ABBREVIATIONS
acac acethylacetone
AES Auger electron spectroscopy
AO atomic orbitals
AOM angular overlap model
AP adiabatic potential
APE adiabatic potential energy
APES adiabatic potential energy surface
BA border atom
BLYP Becke, Lee, Yang, Parr (functional)
bipy bipyridyl
bpym 2,2 -bipyrimidine
BSSE basis set superposition error
bzp bromazepan
CA central atom
CAS complete active space
CFT crystal field theory
CI configuration interaction
CNDO complete neglect of differential overlap
CoTPP cobalt–tetraphenylporphyrin
Cp* pentamethylcyclopentadienide
CT charge transfer; Creutz–Taube
DD deformation density
xxxiii
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rovina: