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Computational Chemistry. Introduction to the Theory and Applications of Molecular and Quantum Mechanics. By Errol G. Lewars

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Basic Principles in Applied
Edited by Manfred
Baerns. Springer
Verlag, Heidelberg
2003. 557 pp.,
E 139.05.—ISBN
This is a well-written and valuable book,
which gives a good flavor of the many
important aspects of applied catalysis.
The individual chapters are written by
well-known (mainly German) catalysis
experts. The quality of their contributions ranges from outstanding to good.
The book can be seen as an excellent
introduction to the field for chemists
with little experience in catalysis. On
the other hand, the title of the book is
over-ambitious, since it gives the potential buyer the impression that all principles behind applied catalysis will be discussed, including the basic steps governing catalysis, such as the nature of the
active sites, unraveling of reaction
mechanisms and deactivation routes,
mass transport phenomena, and reactor
design. What the book really does is to
provide the reader with a good idea of
the importance of catalysis for modern
society, together with detailed information about relevant catalytic processes
and conceptual information about the
preparation and use of solid catalysts
in an industrial environment. Apart
from a few short exceptions, the book
is easy to read and contains a lot of references for further reading. It is fairly
Angew. Chem. Int. Ed. 2004, 43, 4979 – 4980
complete in its coverage, since it discusses the most important types of catalysts, processes, catalyst preparation,
deactivation, and characterization,
although some topics are not covered.
Chapters on structured catalysts, mass
transfer, and chemical reactors are missing or could be improved.
The first part of the book is clearly
the best. The introduction by Schmidt
gives a very good feel for the (commercial) importance of catalysis and the
most important aspects and applications. The next part, containing four
chapters on selected reactions in heterogeneous catalysis, presents a valuable
background on the role of catalysis in
important large-scale processes, and
reading this part is also highly recommended. The quality of the next parts
of the book is somewhat mixed. It contains very good parts that give the
basics on the preparation of catalysts.
The part on in situ catalyst characterization is highly relevant, although we did
not much like the very long table containing a list of commonly used characterization techniques. Such a comprehensive table is not really of great
value for nonspecialists. A more limited
selection providing more information on
specific studies would have been better.
The book also contains a part on catalytic reaction engineering. This part
includes an interesting chapter on the
deactivation of catalysts. This is another
well-written chapter, in which a topic is
discussed that is without doubt vital for
commercial catalytic processes, and is
often overlooked in academic research
and publications. It discusses deactivation mechanisms, kinetics, and the relevance to important processes. The same
part of the book contains the only chapter
that is less easy to read, that on the kinetics of heterogeneous catalysis. On one
hand, the chapter goes too deeply into
the topic by discussing basic fundamentals, whereas on the other hand it fails
to discuss the different types of kinetics
that are commonly found for reactions
of particular kinds, nor does it discuss
the basic rules on how to determine catalytic kinetics. The (mass-transfer) problems one often encounters when determining catalytic kinetics are also not discussed, as already mentioned above.
In summary, the book provides an
excellent introduction to the importance
of the field of applied catalysis. It is generally well-written and almost complete,
and the quality of presentation is excellent, with the exception of about 10 figures (out of 170). For people working or
doing research in applied catalysis, most
of the information in the book may
already be familiar, and the book is
probably too general, although it can
be used as a quick source of references
on selected topics. For chemists interested in catalysis, for scientists engaged
in fundamental research on catalysis,
and for users of catalysts who wish to
learn about key aspects affecting their
performance, reading this book is
highly recommended.
Xander Nijhuis, Bert Weckhuysen
Department of Inorganic Chemistry and
Utrecht University (The Netherlands)
Computational Chemistry
Introduction to the
Theory and Applications of Molecular and Quantum
Mechanics. By
Errol G. Lewars.
Kluwer Academic
Publishers, Dordrecht 2003. 471 pp.,
E 71.00.—ISBN
In their effect on novices, there may be
certain parallels between computational
chemistry and flying: many newcomers
feel magically attracted, others show
their deep respect, and still others keep
clear of it. Probably only a few of the
young flying enthusiasts will stay the
course to get to know the true promise
of aviation, after spending several
years on analytical mechanics, cartography, electrical and mechanical engineering, then flying paper darts and model
aircraft, until finally they are ready for
their maiden flight. It goes without
6 2004 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
saying that this rigorous training program will hardly attract the less enthusiastic beginners.
However, what if there existed an
affordable book of modest size, which
was tailored to the needs of someone
with no previous experience and which
was capable of giving a taste of the
excitement of flying? Such a book
would restrict itself to the necessary
physics essentials, and would enable
the aspiring pilot to reach a chosen destination with a well-established model of
aircraft, despite all adverse winds, and
finally to make a safe touchdown.
If one tried to bridge the corresponding gap in the computational
chemistry books market, a delicate balancing act would be required, which
would have a severe risk of collapsing.
accepted that challenge. Lewars
explains in the preface that he has
aimed to introduce the fundamental
concepts and methods of computational
chemistry in his book, which is intended
for a “general chemistry audience”,
embracing “senior undergraduates,
graduate students, and novice researchers in computational chemistry”.
About 500 pages grouped in eight units
await the reader. Each unit starts off
with a short introduction to the intended
“flight course”. If new methods of computational chemistry are introduced,
these have to prove themselves in a
training course set up by the author,
which involves the calculation of equilibrium geometries, harmonic vibrational
frequencies, dipole moments, NMR
chemical shifts, ionization energies, and
heat profiles of chemical reactions.
Towards the end of each chapter, the
advantages and disadvantages of the
methods are discussed. Each chapter is
completed by a concluding summary,
which is especially useful after lengthy
derivations in order to memorize the
path travelled. Questions of varying difficulty are provided so that readers may
test and deepen their acquired knowledge. The numerous cross-references
between the chapters are especially
worth mentioning; thus, the question
“where was this topic introduced?” will
seldom cause difficulty. However,
should that happen, the index will hopefully give an answer, although in my
opinion it could have been more com-
prehensive. So much for the structure
of the book.
The first “flying lesson” takes place
on the ground, as cartography is on the
agenda: in particular, the introduction
of the concept of potential energy hypersurfaces, as well as the localization and
characterization of stationary points on
them. Thus prepared, the various aeroplanes (methods of computational
chemistry) can be introduced. First the
reader learns about force-field methods,
then about the H9ckel molecular orbital
method and its extension (EHT), and
later about ab initio methods. Whereas
the Hartree–Fock method and secondorder Møller–Plesset perturbation theory
are introduced at some length, the true
“high-tech aeroplanes”, overly equipped
with innumerable switches and indicator
lights, are only briefly touched on. Semiempirical methods and density functional theory complete the discussion.
Pros: All concepts are carefully
introduced, even the necessary linear
algebra. Certainly appealing for novices
is the in-depth demonstration of the various methods by numerical examples.
For example, a simple force field is parameterized with plain Hartree–Fock
energies, and this field is then used to
calculate (by hand) different points on
the potential energy hypersurface. Or,
following the book by Szabo and
Ostlund, the protonated helium atom is
used to demonstrate the various steps
of the iterative Hartree–Fock procedure.
Additionally, applications of computational chemistry to thermodynamics are
shown step-by-step, including calculations employing G1, G2, and G3, as well
as complete basis set (CBS) methods.
Cons: The brief outline of the historical development that led to quantum
mechanics is certainly a matter of taste.
The (anyway somewhat meagre) introduction of the foundations of density
functional theory leaves a rather unconvincing impression. Furthermore, the
restriction to basis sets of the Pople
type is unsatisfactory (these stop at the
triple-zeta level, but frequently one
will have to call for larger basis sets).
Unfortunately, the otherwise good idea
of the proving ground is marred by a
few discrepancies: the experimentally
determined C=C bond length in propene is usually cited as 133.6 pm, not
131.8 pm; many of the test systems
6 2004 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
were previously part of the training set
for the parameterization of the forcefield and semiempirical methods; the
values reported as MP2 dipole moments
are instead HF dipole moments computed for the MP2 equilibrium structures, whereas the “true” MP2 dipole
moments acquit themselves significantly
better. Some statements are initially presented as if being of quite general validity.
These are adjusted later (often quite a few
pages later) by the necessary restrictions,
but this is in my opinion rather problematic since these restrictions could escape
the notice of readers who consult the
book for quick reference. Many readers
will be disappointed that there is no
detailed discussion of transition-metal
compounds and open-shell systems, nor
is there an introduction to QM/MM
hybrid methods of whatever flavor.
In the preface, Lewars writes: “Read
the book, get some programs, and go out
and do computational chemistry”. (Incidentally, why does Lewars not refer the
reader to programs available free of
charge such as NW-Chem, NAMD, and
Dalton?). For aviation that instruction
would translate to: “Read, buy a jet,
and fly”. After reading the book, that
may probably work in a moderate
breeze with an easily controllable light
aircraft aided by an autopilot—daring
feats are not to be expected anyway.
However, as many of the various warnings, which advise the experienced
pilot to use nothing less than a hightech aeroplane jam-packed with electronics, were either only briefly covered
or left to the more-advanced books
cited, and as the handling of adverse
winds or turbulence has been demonstrated on only a few examples, the
reader may perhaps feel like the movie
hero Indiana Jones who, asked about
his flying skills, responds: “Flying: Yes!
Landing: No!” The first of these achievements may suffice to get a glimpse
of the true promise of aviation. To
manage the second one safely, one
should in my opinion consult other,
more advanced books.
Robert Berger
Chemistry Department
Technical University of Berlin (Germany)
DOI: 10.1002/anie.200485057
Angew. Chem. Int. Ed. 2004, 43, 4979 – 4980
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chemistry, introduction, molecular, application, quantum, lewars, errol, mechanics, theory, computational
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