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09/1/2004 -
Computational Chemistry Using the PC, Third Edition (2003)
by Donald W. Rogers
ISBN 0-471-42800-0. John Wiley & Sons, Inc., Hoboken, New Jersey. 2003. Hardcover. 349 pages. $69.95.
This book is a down-to-earth, no-nonsense, and simple approach to doing advanced chemical calculations based on quantum mechanical methods. It does not pretend to require any advanced knowledge of math and/or physics. The title belies the immense utility and practical value of this outstanding text, which contains a wealth of useful information that any novice could use. The usual texts that cover such material often include extraneous matter such as gages, tensors, duality, uncertainty, derivation of the Schrodinger equation, and so on. They almost demand that students make appointments with mentors and teaching assistants to iron out difficulties and missing derivations and to solve advanced homework problems. Texts such as R.P. Feynman et al’s Lectures on Physics (v. 3) throw the reader into the deep end almost immediately. No doubt Prof. Feynman had his own reasons and agenda. Discovering the dozen or two undergraduates who could fathom the theory would take a year of recitations of Ph2, while graduate students pursued the trail of the elusive quark and the splitting of particles into subparticles via Feynman Diagrams.
The first few chapters cover the basic math and assume no greater knowledge of math and quantum mechanics physics than what may be termed as scientific general knowledge—matrices and the differential equations of the harmonic oscillator. However, the main feature of the book is in the extensive use of shareware and public domain programs, which are extensively quoted. The Schrodinger equation extended to multi-atomic and molecular systems is immediately tackled through the modification of the Hamiltonian. Various molecular orbital packages are discussed and calculations given for examples. It would not be out of place to remark that the earlier texts made a distinction between the Schrodinger equation’s solution for the hydrogen atom and more complex molecular systems. In the present text, such an extension is tackled as a matter of course by modifying the potential field.
Some of the more important programs mentioned are MOPAC and TINKER, which can be downloaded from public domain libraries with an Internet connection. The host computer (site mentioned by the author in the appendix) has shifted, in the meanwhile, to Indiana University, as the reviewer discovered. Microsoft Windows (as opposed to Macintosh or Linux) is needed for many, if not all, of the programs in graphic mode. The electronic version of the book at the John Wiley & Sons web site cannot be accessed without a password. However, other publishers allow anonymous access and permit one to answer quizzes based on the text, which are then graded.
Hartree-Fock, linear combination of atomic orbitals, self-consistent fields, and Huckel theory are all plainly and simply explained. Some of the public domain versions of the programs are those which do not require a graphical user interface, like X Window or Microsoft Windows, and can be run in the old-fashioned digital operating system prompt mode. In fact, as the author states, the commercial versions of the programs are merely those with a graphics front end.
It is really necessary to sample some of the programs by running them to fully realize the utility of the text. What earlier required large mainframes and days of work (as in graduate courses I took in California in the 1960s and 1970s in materials science and applied and solid state physics) for augmented plane wave and orthogonal plane wave, muffin tin model, etc., can now be done at home in minutes on a Pentium I system, maybe even an Intel 486 processor with sufficient random access memory. Some examples include CUBANE, a hypothetical molecule which seems to be the whetstone or philosophers stone to test any theory and model in quantum mechanics chemistry.
Readers fond of the Macintosh may find it useful to refer to Quantum Mechanics on the Macintosh by Sigmund Brandt and Hans Dieter Dahmen (Springer Verlag 1991). The Linux version of many of the programs should not be far off in the future.
A few typographical errors and reference errors for the Internet sources have crept in. The book is worth the effort to read and apply the computer programs and will pay for itself many times over. It may even find a place in the required reading of some of the big-name universities, if not the state and junior colleges. I found myself reading it several times to make sure I did not miss something crucial.
The book is well bound and printed and may be required reading for graduate and advanced undergraduate courses. The price is higher than what would be expected for a paperback edition, which may be worth it for the publisher. Practicing materials scientists, chemical engineers, and physicists will find it of practical use. The book is a worthwhile addition for any library and will be of use for several years to come. |
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