Computational Quantum Chemistry Alan Hinchliffe. Wiley: New York, NY, 1988. vii 112 pp. Figs. and tables. 13 X 20.7 cm. $34.95.
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This slim, little volume begins with two chapters, 25 pages, of introductory review material, e.g., the Hamiltonian operator, one-electron atoms, electron spin and the Pauli Principle, the variation principle, the SCF method, electron-electron repulsion effects, S T 0 and Gaussian basis functions, and open-shell electronic states. Much of this material is s t the level of a standard introductory physical chemistry text, with the remainder a t the level of an advanced undergraduate, first-year graduate text such as Levine, I. N. Quantum Chemistry, Allyn and Bacon: Boston, 1983. There follow eighty chapters, approximately 75 pages, briefly describing: input to the package GAMESS for doing closed- and openshell calculations on ethylene and its cation respectively, as well as general features of several standard methods for treating electron correlation (Chapter 3); energy gradient techniques for geometry optimization at 4): several levels of aooroaimation (Chaoter . calrulatam of ionization energies, n m t i m inversiun tmrieru, diwriation energres and geometries of hydrogen-bonded complexes, and P E surfaces for simple chemical reactions (Chapter 5); calculation of vibrational force fields (Chapter 6); formulas for electric multipole moments (Chapter I ) , for electric field gradients at nuclei (Chapter 8), for electrostatic ootentials around molerules (Chapter 9).and fur electne and mngnetic puiarirabiliter (Chapter 10,; and fmal. ly calrulalion of locaii,ed urbitald, bond dipole moments and population analyses (Chapter 11).The bibliography includes approximately 50 references, mainly to the original literature. Chapters 1and 2 contain six elementary problems with answers, e.g., find the wavefunctions for a oarticle in a two-dimenswnnl hox, h u t r h ~ a u t h o rregrettahly does m,t suggest any problems or projects requiring a b initio calculations. As the author notes in the Preface, this book is based on a "hands-on" Computational Quantum Chemistry course offered as a n option t o final-year undergraduate chemistry and chemical physics students a t
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the University of Manchester Institute of Science and Technology, and requires, as a prerequisite, that students should have attended "an intermediate quantum chemistry course" and have access to an ah initio package sueh as GAMESS or a recent version of GAUSSIAN. The author's intent is, evidently, to help the novice computational chemist use these ab initio packages intelligently by providing a compendium of concepts, formulas, acronyms, illustrative results, and assorted practical observations about choosing a basis set and choosing from among available computational procedures, e.g., SCF, CI, MallerPlesset, etc., as well as comments about the expected accuracies of these various levels of theory. But he does not entirely succeed in fulfilling this intent. Given the brevity of the hook (108 pages of main teat) and the considerable number of topics included, most are treated so very superficially that the beginning student almost certainly will need to consult other sources for additional help in formatting input, especially the ZMATRIX specification of geometry; in drawing sound conclusions from output; and in acquiring a t least a minimal understanding of the theory and computational procedures underlying ab initio ealeulations. From the outset, the student might better be directed to appropriate sections of more thorough texts sueh as Levine, and Hehre, W. J.; Radom, L.; Sehleyer, P. v.R.; Pople, J. A. Ab Initio Molecular Orbital Theory, Wiley: New York, 1986 or Clark, T. A Handbook of Computational Chemistry, Wiley: New York, 1985.
cially in academic institutions. Sometimes there are greater resultant hazards than originally were present. For members of our chemistry faculties who may he called upon for inspections and decisions on asbestos-removal oroiects. . . the present book will he a reinforcing guide. I t provides step-by-step procedures for action from the initial survey through final clean up. It brings together the regulations and recommended practices of EPA, OSHA, and the National Asbestos Council. The book argues persuasively for consulting with an experienced hygienist certified by t h e American Board of Industrial Hvgene. I t prudently calls for a cheek an the iaiest federal and state guidelines to insure compliance. Appendixes list suhstitutes for asbestos, useful references, training requirements for asbestos removal, and cost figures. Malcolm M. Renfrew Unlvwslr, of Idaho
Russell H. Batt Kenyon College
Gambier. OH 43022
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MOSCOW. I 0 83843
Toxlcologlcal Chemlstry: A Guide to Toxlc S u b s t a n c e s In Chemistry Stanley E. Manahan. Lewis Publishers: Chelsea. MI. 1988. xiii 317 pp. Figs. and tables. 16 X 24 cm. $45.00.
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Members of a chemistry faculty who are called upon to teach a course on toxic substances for students from assorted disciplines will find this a useful text. I t has heen tested in a classroom by the author, who is widely recognized for his earlier hooks on environmental chemistry. This book provides an introduction to toxicology with sections on exposure and ohvsioloeical .. reactions. an the biochemical tmnsfmnntimr id toxicants, and on tonic elements. There are dncusrims of inorganic and organic substances, hoth natural and synthetic, that now receive attention in our newspapers. Interesting facts have been eolleeted with a minimum of proofreading lapses. Teachers of ehemistrv will wish to suoolement the 23 pages of chemistry fundamentalr, lrut this may be an appropriatedose for class member.: without prior exposure. The (Continued on page A206)
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Asbestos Englneerlng, Management a n d Control Kenneth F. Cherry. Lewis Publishers: Chelsea, MI. 1988. ix 265 pp. Figs. and tables. 16 X 24 cm. $49.95.
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Logically asbestos construction materials in good condition should not require removal from public buildings. But only minor mechanical damage, and sometimes none a t all, now commonly leads to removal, espe-
eviewed In This Issue
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Reviewer
Alan Hinchcliffe, Computational Quantum Chemistry Kenneth F. Cherty, Asbestos Engineering. Management and Control Stanley E. Manahan, Toxicological Chemistry: A Guide to Toxic Substances in Chemistry Titles of Interest Monographs
Volume 66
Russell H. Ban
A205
Malcolm M. Renfrew
A205
Malcolm M. Renfrew
A205
Number 8
August 1989
A205
