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Electronic Structure and Properties of Transition Metal Compounds (eBook)

Theory and Applications
eBook Download: EPUB
2025 | 3. Auflage
1429 Seiten
Wiley (Verlag)
9781394178919 (ISBN)

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Electronic Structure and Properties of Transition Metal Compounds - Isaac B. Bersuker, Yang Liu
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Presents the latest achievements in the theory of electronic structure and properties of transition metal coordination compounds with applications to a range of chemical and physical problems

Electronic Structure and Properties of Transition Metal Compounds offers a detailed and authoritative account of the theory of electronic structure and the properties of transition metal compounds with applications to various chemical and physical problems.

The fully updated third edition incorporates recent developments and methods in the field, including new coverage of methods of ab initio calculations of the electronic structure of coordination compounds and the application of vibronic coupling and the Jahn-Teller effect to solve coordination chemistry problems. Revised chapters provide up-to-date views on reactivity, chemical activation, and catalysis. New and expanded questions, exercises, and problems in each chapter are supported by new problem-solving examples, illustrations, graphic presentations, and references.

Designed to be intelligible to advanced students, researchers, and instructors, Electronic Structure and Properties of Transition Metal Compounds:

  • Provides thorough coverage of the theory underlying the electronic structure and properties of transition metal compounds, including the physical methods of their investigation
  • Helps readers understand the origin of observable properties in transition metal compounds and choose a suitable method of their investigation
  • Contains numerous problems with solutions and illustrative examples demonstrating the application of the theory to solving specific chemical and physical problems
  • Presents a generalized view of the modern state of the field, beginning from the main ideas of quantum chemistry and atomic states to applications to various chemical and physical problems
  • Features novel problems never fully considered in books on coordination chemistry, such as relativistic effects in bonding, optical band shapes, and electron transfer in mixed-valence compounds

Electronic Structure and Properties of Transition Metal Compounds: Theory and Applications, Third Edition is an excellent textbook for graduate and advanced undergraduate chemistry students, as well as a useful reference for inorganic, bioinorganic, coordination, organometallic, and physical chemists and industrial and academic researchers working in catalysis, organic synthesis, materials science, and physical methods of investigation.

Isaac B. Bersuker, PhD, DSc, was a Senior Research Scientist and Adjunct Professor of Theoretical Chemistry at the University of Texas at Austin. He is a member of the Academy of Sciences of Moldova and the recipient of numerous awards, including the Medal of Honor (Republic of Moldova), the David Ben-Gurion Medal (Be'er Sheva University), and the Chugaev Medal (Russian Academy of Sciences). Dr. Bersuker has published 425 peer-reviewed papers, authored 15 books and 35 major reviews, and supervised more than 50 PhD theses.

Yang Liu, PhD, is an Associate Professor in the School of Chemistry and Chemical Engineering at Harbin Institute of Technology. She conducted her postdoctoral research with Dr. Issac B. Bersuker and Dr. James E. Boggs at the University of Texas at Austin and with Dr. Dong-Sheng Yang at the University of Kentucky. She has broad research interests in theoretical and computational chemistry, photochemistry, and catalytic chemistry, particularly vibronic interaction and symmetry-related research topics for molecules and solid materials with applications in physics, chemistry, environment, and biology.


Presents the latest achievements in the theory of electronic structure and properties of transition metal coordination compounds with applications to a range of chemical and physical problems Electronic Structure and Properties of Transition Metal Compounds offers a detailed and authoritative account of the theory of electronic structure and the properties of transition metal compounds with applications to various chemical and physical problems. The fully updated third edition incorporates recent developments and methods in the field, including new coverage of methods of ab initio calculations of the electronic structure of coordination compounds and the application of vibronic coupling and the Jahn-Teller effect to solve coordination chemistry problems. Revised chapters provide up-to-date views on reactivity, chemical activation, and catalysis. New and expanded questions, exercises, and problems in each chapter are supported by new problem-solving examples, illustrations, graphic presentations, and references. Designed to be intelligible to advanced students, researchers, and instructors, Electronic Structure and Properties of Transition Metal Compounds: Provides thorough coverage of the theory underlying the electronic structure and properties of transition metal compounds, including the physical methods of their investigation Helps readers understand the origin of observable properties in transition metal compounds and choose a suitable method of their investigation Contains numerous problems with solutions and illustrative examples demonstrating the application of the theory to solving specific chemical and physical problems Presents a generalized view of the modern state of the field, beginning from the main ideas of quantum chemistry and atomic states to applications to various chemical and physical problems Features novel problems never fully considered in books on coordination chemistry, such as relativistic effects in bonding, optical band shapes, and electron transfer in mixed-valence compounds Electronic Structure and Properties of Transition Metal Compounds: Theory and Applications, Third Edition is an excellent textbook for graduate and advanced undergraduate chemistry students, as well as a useful reference for inorganic, bioinorganic, coordination, organometallic, and physical chemists and industrial and academic researchers working in catalysis, organic synthesis, materials science, and physical methods of investigation.

Mathematical Symbols


A electron affinity
hyperfine constant
A atomic core
A, B nondegenerate terms
A, B, C Racah parameters
B magnetic induction
C redox capacitance
C(i) anharmononicity correction coefficients
c speed of light
cij LCAO coefficients
D activation energy
barrier height
Ds, Dt low‐symmetry crystal field corrections
d atomic state
barrier width
E energy
E, e double degenerate representation term
EJT Jahn‐Teller stabilization energy
e electronic charge
eσ, eπ AOM parameters
F linear vibronic constant
Fk radial components of crystal field matrix elements
F(k) Slater‐Condon parameter
F (S) structure factor in X‐ray scattering
F(Ω) form function for spectroscopic band shapes
f angular dependence function in ESR spectra
atomic state
linear orbital vibronic constant
multiplicity of degeneracy
oscillator strength
probability of nuclear zero‐phonon transition
G atomic term
quadratic vibronic constants
symmetry operator
Gij group overlap integral
g g factor
quadratic orbital vibronic constant
H Hamiltonian
ΔH heat of reaction
magnetic field intensity
n Hermite polinomial
I ionization potential
light intensity
I nuclear spin
Iij Coulomb interaction
i, j atomic and molecular states
multiply used index
ji total one‐electron momentum
J exchange coupling constant
quantum number
total momentum
Ki,j exchange interaction
force (elastic) constant, APES curvature
KΓ*(Γ) vibronic reduction factor
K(Ω) coefficient of light absorption
k reaction rate
k(Ω) spectral density of absorption
ki force constant coefficients
L Operator
orbital momentum
L orbital momentum quantum number
Li Ligand
Laguerre polynomial
l,m,n direction cosines
quantum numbers of atomic states
vibronic energy levels
M magnetic (electric) dipole moment
magnetization
M nucleus mass
quantum number of projection of L
metal center
M molecular core electronic configuration
M(S) magnetic structure factor
M12 transition moment
m electron mass
n vibrational quantum number
P electron transfer probability
Pa amplification coefficient
Pμv bond orders
Pik operator of permutation of i and k
associated Legendre polynomial
p = KE(A2) vibronic reduction factor in the Ee problem
Q normal (symmetrized) nuclear coordinates
Qxx gradient of electric field
q = KE(E) vibronic reduction factor in the Ee problem
qi MO occupation numbers (MO population)
qμ atomic effective charge
Δq orbital charge transfer
R interatomic distance
nuclear coordinate
Rα radius vector
Rnl atomic radial wavefunction
ri electron coordinate
r, θ, ϕ polar coordinates
S electron spin
S, SAB, Sij overlap integral
S, P, D, F, atomic terms
s, p, d, f atomic one‐electron states
T temperature
period of vibrations
T1,2 triply degenerate representations (terms)
U effective potential
electron‐nuclear interaction
V electron‐nuclear plus nuclear‐nuclear interaction
crystal field potential
v electron speed
W ionic interaction potential
vibronic interaction terms
w intramolecular electron transfer constant
X character of representation
x, y, z Cartesian coordinates
Yl,m spherical function
Z nuclear charge
Zeff effective charge
α radial wavefunction parameter
α, β multiple‐use index
α, β Pauli matrices
β anharmonicity correction
Bohr magneton
nephelauxetic ratio
Γ irreducible representation (term)
γ anharmonicity coefficient
covalence...

Erscheint lt. Verlag 25.3.2025
Sprache englisch
Themenwelt Naturwissenschaften Chemie Anorganische Chemie
Schlagworte chemical bonding transition metal compound • crystal stereochemistry transition metal compound reactants • transition metal compound electronic structure • transition metal compound properties • transition metal compound textbook • Vibronic coupling
ISBN-13 9781394178919 / 9781394178919
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