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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Density Functional Methods in Chemistry (Paperback, Softcover reprint of the original 1st ed. 1991)
Loot Price: R1,569
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Density Functional Methods in Chemistry (Paperback, Softcover reprint of the original 1st ed. 1991)
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Predicting molecular structure and energy and explaining the nature
of bonding are central goals in quantum chemistry. With this book,
the editors assert that the density functional (DF) method
satisfies these goals and has come into its own as an advanced
method of computational chemistry. The wealth of applications
presented in the book, ranging from solid state sys tems and
polymers to organic and organo-metallic molecules, metallic clus
ters, and biological complexes, prove that DF is becoming a widely
used computational tool in chemistry. Progress in the methodology
and its imple mentation documented by the contributions in this
book demonstrate that DF calculations are both accurate and
efficient. In fact, the results of DF calculations may pleasantly
surprise many chem ists. Even the simplest approximation of DF, the
local spin density method (LSD), yields molecular structures
typical of ab initio correlated methods. The next level of theory,
the nonlocal spin density method, predicts the energies of
molecular processes within a few kcallmol or less. Like the
Hartree-Fock (HF) and configuration interaction (CI) methods, the
DF method is based only on fundamental physical constants.
Therefore, it does not require semiempirical parameters and can be
applied to any molecular system and to metallic phases. However,
DF's greatest advantage is that it can be applied to much larger
systems than those approachable by tradition al ab initio methods,
especially when compared with correlated ab initio methods."
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