Quantum Chemistry

by Ira N. Levine

Integrating many new computer-oriented examples and problems throughout, this modern introduction to quantum chemistry covers quantum mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties. Covers such areas as the Schrödinger Equation, harmonic oscillator, angular momentum, hydrogen atom, theorems of quantum mechanics, electron spin and the Pauli Principle, the Virial Theorem and the Hellmann-Feynman Theorem, and more. Contains solid presentations of the mathematics needed for quantum chemistry, clearly explaining difficult or subtle points in detail. Offers full, step-by-step examinations of derivations that are easy to follow and understand. Offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for molecular calculations. Now integrates over 500 problems throughout, with a substantial increase in the amount of computer applications, and fully updated discussions of molecular electronic structure calculations. For professionals in all branches of chemistry.

Genres: Chemistry, Science, Physics, Reference

270 pages, Paperback

First published January 1, 1970

Reviews

[Michael Davenport · Rating 3 out of 5]

For a textbook this does a swell job teaching you the principles. I wish there were more examples of problems in the book. It's short and teaches simply.

[William Bies · Rating 3 out of 5]

Ever since the later pre-Socratics, the question as to the inner nature of matter has exercised a hold on the imagination of natural philosophers. The historical development of mankind’s successive attempts to penetrate into the mystery of matter has received an excellent treatment at the hands of the post-modern philosophers of science Stephen Toulmin and June Goodfield, in their Architecture of Matter (University of Chicago Press, 1962) – for which we must promise a review someday. For the time being it will suffice to remark on the palpable sense of excitement that must have accompanied the exemplary work of Walter Heitler and Fritz London in 1927 on the nature of the chemical bond [Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik, Zeitschrift für Physik 44, 455-472 (1927)], revealed at last by the quantum mechanics then in process of its discovery. Even so, despite their fundamental importance these matters remain tangential to the curriculum most physicists learn these days (though not to the chemists’). Thus, the physicist student of quantum mechanics may harbor a secret hankering to stray off course and to sully his hands with the recondite details of how quantum chemistry actually works, going beyond the hydrogen atom to study the structure of molecules and molecular physics. For (in a technical sense) the hydrogen atom itself is just too symmetrical and perfect for it to reflect well what must actually go on in the inner recesses of the material world.

Indeed, atomic and molecular physics constitute a realm in which quantum theory has scored major triumphs, pursued into quantitative detail in demanding calculations carried out on the most advanced computers. Nowadays, the principles behind the formation of the chemical bond are very well understood and have been worked out and confronted with experiment with satisfying numerical precision. Surely, any self-respecting physicist ought, at least once in his career, to acquaint himself with the technical aspects of how these calculations may be performed, going into greater depth than a cursory high-level review. Towards this end, this reviewer has selected the graduate-level textbook by Ira N. Levine entitled, simply, Quantum Chemistry (Pearson Prentice Hall, originally published in 1991 and now in its seventh edition). Levine can be depended upon to tell one everything one needs to know to perform a calculation and get the numbers out – he is not necessarily that informative on explaining the concepts behind the technical procedures.

As to the text itself: chapters 1-5,7 are useless, there are better places to learn elementary quantum mechanics. Chapter six entirely on the hydrogen atom is obligatory if not that inspired and chapters eight and nine are devoted to mere technical methods. Thus, chapters 10-18 comprise the core where things gets interesting: chapter ten on Pauli exclusion, the Slater determinant and spin magnetic moment; chapter eleven on many-electron atoms, Hartree-Fock, electron correlation and spin-orbit interaction; chapters twelve and thirteen on molecules: symmetry, diatomic molecules, the Born-Oppenheimer approximation, the hydrogen ion, molecular orbitals and VB versus MO theories; chapter fourteen reprises several theorems of molecular quantum mechanics; chapter fifteen is devoted to molecular electronic structure: ab initio calculations, the density functional, semiempirical methods, SCF MO, basis functions, localized MO and, with these techniques marshaled, application to the structure of methane, ethane and ethylene and vibrational frequencies. Chapter sixteen enters into more arcane matters such as the Møller-Plesset perturbative theory, the coupled-cluster method, density functional theory and more (gvb, vbscf, bovb methods), a little on reactions. The book concludes with chapter seventeen on semiempirical and molecular-mechanics (by which he means integration of the classical Newtonian ordinary differential equation for a system of point centers interacting through an empirically based potential function) and a comparison of the various methods in chapter eighteen, entering into technical aspects of the computer codes.

What Levine does not cover: any discussion of the problem as to convergence of the ubiquitous perturbative expansions; physical chemistry (for which the standard beginning graduate-level text remains that by Donald A. McQuarrie); and lastly, proteins or other biological macromolecules.

As a good illustration of what to expect from Levine, consult pp. 255ff, 267ff in chapter nine taking one through a perturbative treatment of helium ground states and excited states and the exchange integral. The necessary procedures are outlined step by step and the explicit numerical results quoted. Compare with Oxtoby et al.’s advanced undergraduate text which we have just reviewed here? One can very well stick with Oxtoby if willing to be satisfied with pretty pictures of molecular orbitals along with a high-level explanation. But there can be no substitute for a text like Levine’s if one wants to trace how things are practically done. After reading Levine, one should be equipped, in principle, to carry out calculations of his own in quantum chemistry.

Recommended as an indispensable part of the physicist’s formation, if he be concerned to familiarize himself with the state of the art in investigations into the real world that aim to be as realistic and thorough as possible, given existing computational resources, rather than forever to dwell in the fairy land of abstract theory. Levine’s text must be adjudged a competent, if not truly outstanding, entryway into the primary literature.

[Carlos · Rating 2 out of 5]

As a reference book this book was quite alright. However, I would not recommend it to anyone who has not already read some quantum chemistry textbooks. I used this for my graduate level quantum chem class and I found myself using it mostly as a reference when wanting to dig deeper on subjects that were poorly addressed in my undergrad textbook. Levine does an ok job, but tends to focus on quite advance stuff, i.e., things that even in my graduate level class I was not expected to know.

[Varesh · Rating 5 out of 5]

"The human nervous system was not developed to deal with phenomena at the atomic and molecular level, so it is not surprising if we can not fully understand such phenomena!"


I owe you Levine, with you I understood the reality of quantum.

Thank you so much

[Chithanh]

good

[Abdul Shiraj · Rating 5 out of 5]

nice book

[Buta Brar · Rating 5 out of 5]

Add it👍

[Osamaabugaliah]

good book
inelegant way to understand quantum