Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these differences, but until now, no textbook has been written to discuss such topics in a widely accessible manner.
Balancing quantum theory with practical experiments, Equilibrium Molecular Structures focuses on the theory involved in determining and converting measured and computed data sets into accurate and well-defined equilibrium structures.
This textbook begins with a discussion of quantum chemistry and the concept of potential energy surfaces, quantum chemical computation of structures and anharmonic force fields. The reader is next introduced to the method of least squares and the problem of ill-conditioning, leverage points, perturbation theory, computational aspects of determining semi-experimental equilibrium structures, the determination of moments of inertia from spectra, and the treatment of resonances. The textbook also examines the determination of diatomic molecular potentials using semiclassical and quantum mechanical methods as well as position and distance averages.
From basic elements to the latest advances and current best practices, Equilibrium Molecular Structures contains abundant references, examples, and exercises and includes a CD with additional examples. These features make the book ideal for class instruction but also user-friendly for self-instruction. It is recommended for newcomers to the field and also for experienced spectroscopists who want to expand their area of knowledge.
Table of Contents
Quantum Theory of Equilibrium Molecular Structures, Wesley D. Allen and Attila G. Császár
The Method of Least Squares, Jean Demaison
Semiexperimental Equilibrium Structures: Computational Aspects, Juana Vázquez and John F. Stanton
Spectroscopy of Polyatomic Molecules: Determination of the Rotational Constants, Agnès Perrin, Jean Demaison, Jean-Marie Flaud, Walter J. Lafferty, and Kamil Sarka
Determination of the Structural Parameters from the Inertial Moments, Heinz Dieter Rudolph and Jean Demaison
Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules, Robert J. Le Roy
Other Spectroscopic Sources of Molecular Properties: Intermolecular Complexes as Examples, Anthony C. Legon and Jean Demaison
Structures Averaged over Nuclear Motions, Attila G. Császár
Appendix A: Bibliographies of Equilibrium Structures
Appendix B: Sources for Fundamental Constants, Conversion Factors, and Atomic and Nuclear Masses
"... well written by practicing experts in the field ... excellent lists of references to well-known introductory texts and current, advanced journal articles ... Recommended."
— M. Coplan, Institute for Physical Science and Technology in CHOICE Magazine, December 2011
"The book contains many references, examples, and exercises and includes a CD with additional examples which make the book ideal for class instruction as well as for reader self-instruction. The book will be useful for newcomers to the field and also for experienced spectroscopists who want to expand their area of knowledge."
—Dr. James G. Speight in Petroleum and Science Technology, June 2011
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