Equilibrium Molecular Structures

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

Jean Demaison is a former Research Director at CNRS, University of Lille I. The research for his PhD, which he received in 1972, was performed in Freiburg and Nancy in the field of microwave spectroscopy. He was invited to be a Professor at the Universities of Ulm, Louvain-La-Neuve, and Brussels. In 2008, he received the International Barbara Mez-Starck prize for outstanding contribution in the field of structural chemistry. He has published over 300 papers in research journals and contributed to 17 books. Professor Attila G. Császár is the head of the Laboratory of Molecular Spectroscopy at Eötvös University of Budapest, Hungary. He received his PhD in 1985 in theoretical chemistry at the same place. His research interests include computational molecular spectroscopy, structure determinations of small molecules, ab initio thermochemistry, and electronic structure theory. He has published more than 150 papers in these fields, mostly in leading international journals. James E. Boggs is Professor Emeritus at the University of Texas at Austin. His PhD was received from the University of Michigan after working on the Manhattan District Project. He has spent sabbaticals at Harvard, Berkeley, and the University of Oslo. Dr. Boggs has published over 325 papers, mostly on microwave spectroscopy and applications of quantum theory. He organized the first 23 biennial meetings of the Austin Symposium on Molecular Structure. In 2010, he received the International Barbara Mez-Starck prize for outstanding contributions in structural chemistry. He has been chosen as a Fellow of the American Chemical Society.

Quantum Theory of Equilibrium Molecular Structures. The Method of Least Squares.Semiexperimental Equilibrium Structures: Computational Aspects. Spectroscopy of Polyatomic Molecules: Determination of the Rotational Constants. Determination of the Structural Parameters from the Inertial Moments. Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules. Other Spectroscopic Sources of Molecular Properties: Intermolecular Complexes as Examples. Structures Averaged over Nuclear Motions. Appendix A: Bibliographies of Equilibrium Structures. Appendix B: Sources for Fundamental Constants, Conversion Factors, and Atomic and Nuclear Masses. Index.