Journey to dynamic regions

Jack Simons has written an interesting book, correctly interpreting "theoretical chemistry" to include statistical mechanics as well as quantum chemistry. My judgement of the overall level of the book is that it is unsuitable for undergraduate courses in the UK and similar environments because it assumes too much mathematical background, but it may be appropriate to graduate courses, so I shall judge it with that in mind.

Throughout the book there is a helpful unifying device of a depiction of a three-dimensional potential energy surface, and as the text progresses we get the sense of completing an exploration of its different regions.

Part one provides the background, in which all the usual suspects are lined up, but in an unusual order, with hydrogenic orbitals, for instance, making an appearance after a description of delocalised orbitals in solids.

There is a lot of emphasis on material that comes into play later in the book as semi-classical procedures, particularly of the time evolution of wavefunctions and wavepackets.

Part two is where the author's heart really lies and where his target audience will be better rewarded by his particular style of exposition.

One extensive chapter deals with the computation of molecular structures and takes us from an elementary discussion of molecular orbitals right through to the quantum Monte Carlo and r12 methods, taking in density-functional theory on the way. This last is notoriously difficult to present in a palatable way, and Simons succeeds very well.

I am not so happy with his second principal topic, statistical mechanics, for in places the material could be explained more helpfully and with less notational clutter. But the final section of this part has a useful and interesting treatment of chemical dynamics.

The unannounced part three of the book is, in effect, a lengthy solutions manual, with a detailed set of solutions for all 59 problems in the text.

There is also extensive web support.

The book, whose style throughout is informal and generally helpful, should be examined by those looking for a reasonably accessible introduction to modern techniques of structure computation and chemical dynamics.

Peter Atkins is professor of chemistry, Oxford University.