Chemical Education Today edited by
Book & Media Reviews
Jeffrey Kovac University of Tennessee Knoxville, TN 37996-1600
Computational Chemistry Using the PC, 3rd edition by Donald W. Rogers Wiley-Interscience: Hoboken, NJ, 2003. 349 pp. ISBN 0471428000. $69.95 reviewed by Andrew J. Pounds
When I picked up Computational Chemistry Using the PC my first thought was simply that the title was too general. There have been numerous books written in the past two decades related to using the personal computer for chemistry. Older texts typically limited their scope to numerical methods for solving common chemical problems encountered in undergraduate chemistry—iterative methods for solving equations, numerical integration, and leastsquares approximations. More modern texts have applied the moniker of “computational chemistry” to only methods of electronic structure calculation. The book by Rogers attempts to span the entire spectrum. The first three chapters cover iterative methods, matrix algebra, and curve fitting. Chapter 3 starts off with the basic theory of molecular mechanics with Chapter 5 being more advanced applications of molecular mechanics such as normal modes, Hessian matrices, and the computation of reaction enthalpies. Chapters 6 and 7 are devoted to the construction and solution of eigensystems associated with the Huckel MO method. Chapter 8 opens the door to self-consistent field calculations, with Chapters 9 and 10 focusing on semi-empirical and ab initio MO calculations respectively. There is a good bibliography for deeper study as well as an appendix of software resources. Each chapter has a number of in-chapter exercises and computer projects to demonstrate the material from the chapter as well as end-of-chapter problems. While
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the in-chapter exercises have solutions provided, no solutions to the end-of-chapter problems are provided. While the book does a good job of introducing how computers can be used to solve problems in chemistry, its focus seems a bit limited considering the title. After completing the first three chapters, which include listings of BASIC programs, one moves into molecular mechanics with the remainder of the text devoted mainly to molecular structure calculations using software generally available over the Internet. Beginning with Chapter 4, code is never shown again. Some topics that one would consider essential to computational chemistry are missing. Other than a very brief treatment of the harmonic oscillator, very little information is provided on the solution of differential equations. For that matter, the introductory chapters do not contain anything pertaining to the numerical solution of differential equations. Hence, the use of computational models to solve problems in kinetics is never addressed. If one is looking for a text that introduces students to the use of computers to solve chemical problems with the intent of moving those students on to the study of molecular structure, then this is a fantastic textbook. While it covers a wide range of topics, the specific in-chapter projects require that students consider the intricacies of the various methods discussed. Computational Chemistry Using the PC, 3rd edition, does a very good job of exposing and explaining the terminology encountered in the modern practice of computational chemistry. It is well suited for students who have completed the quantum portion of physical chemistry. While the first few chapters do show code listings, no formal training in programming is assumed or required. This could be a great text for an upper level special topics course. Andrew J. Pounds is in the Department of Chemistry and Computer Science, Mercer University, Macon, GA 31207;
[email protected].
Vol. 81 No. 10 October 2004
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Journal of Chemical Education
1423
