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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Introduction to Relativistic Quantum Chemistry (Hardcover)
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Introduction to Relativistic Quantum Chemistry (Hardcover)
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This book provides an introduction to the essentials of
relativistic effects in quantum chemistry, and a reference work
that collects all the major developments in this field. It is
designed for the graduate student and the computational chemist
with a good background in nonrelativistic theory. In addition to
explaining the necessary theory in detail, at a level that the
non-expert and the student should readily be able to follow, the
book discusses the implementation of the theory and practicalities
of its use in calculations. After a brief introduction to classical
relativity and electromagnetism, the Dirac equation is presented,
and its symmetry, atomic solutions, and interpretation are
explored. Four-component molecular methods are then developed:
self-consistent field theory and the use of basis sets,
double-group and time-reversal symmetry, correlation methods,
molecular properties, and an overview of relativistic density
functional theory. The emphases in this section are on the basics
of relativistic theory and how relativistic theory differs from
nonrelativistic theory. Approximate methods are treated next,
starting with spin separation in the Dirac equation, and proceeding
to the Foldy-Wouthuysen, Douglas-Kroll, and related
transformations, Breit-Pauli and direct perturbation theory,
regular approximations, matrix approximations, and pseudopotential
and model potential methods. For each of these approximations,
one-electron operators and many-electron methods are developed,
spin-free and spin-orbit operators are presented, and the
calculation of electric and magnetic properties is discussed. The
treatment of spin-orbit effects with correlation rounds off the
presentation ofapproximate methods. The book concludes with a
discussion of the qualitative changes in the picture of structure
and bonding that arise from the inclusion of relativity.
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