||Number of Pages
|CHEMISTRY AND CHEMICAL ENGINEERING
||EQUILIBRIUM MOLECULAR STRUCTURES From Spectroscopy
Author: Jean Demaison
Description: Molecular structure is the most basic information about a substance, determining most of its properties, determination of accurate structure is hampered in that every method applies its own definition of “structure” and thus result of different sources can yield significantly different results. Sophisticated protocols exist to account for these differences, nut until now, no textbook has been writteh to discuss such topics in a widely accessible manner. The textbook begins with a discussion of quantum chemistry and the concept of potential energy surfaces, quantum chemical computation and the structures and an-harmonic 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 equiribrium 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.
Table of Content: 1. Quantum Theory of Equilibrium Molecular Structures. 2. The Method of Least Squares. 3. Semiexperimental Equilibrium Structures : Computational Aspects. 4. Spectroscopy of Polyatomic Moleculars : Determination of the Rotational Constants. 5. Determination of the Structural Parameters from the Inertial Moments. 6. Determination Equilibrium Structures and potential energy Functions for Diatomic Molecules. 7. Other Spectroscopic Sources of Molecular Properties : Intermolecular Complexes as Examples. 8. Structures Averaged over Nuclear Motions. Appendic A: Bibliographies of Equilibrium Structures. Appendic B : Sources for Fundamental Constants, Conversion Factors, and Atomic and Nuclear Masses.