The application of theoretical tools for predicting molecular structure, such as ab initio calculations and density functional methods, are discussed in Chapter 6. These tools provide only a first approximation to the molecular structure. There is much room for further development of theoretical molecular structure calculations, but even so such methods have already become a standard part of molecular structure determinations. [Pg.58]

CF (ligand field) theory was one of the first theoretical tools employed for rationalization of experimental data for lanthanide compounds. There are two different CF approaches employed for the description of lanthanide complexes (i) [Pg.159]

Traditionally, the progress in dynamics has been achieved by a synergetic experimental-theoretical approach where the questions which were being raised by new experimental capabilities stimulated the development of theoretical tools. In a complementary fashion, suggestions by the theory as to hitherto unexplored effects were addressed by new experimental designs. [Pg.209]

In this book, the experts who have developed and tested many of the currently used electronic structure procedures present an authoritative overview of the theoretical tools for the computation of thermochemical properties of atoms and molecules. The first two chapters describe the highly accurate, computationally expensive approaches that combine high-level calculations with sophisticated extrapolation schemes. In chapters 3 and 4, the widely used G3 and CBS families of composite methods are discussed. The applications of the electron propagator theory to the estimation of energy changes that accompany electron detachment and attachment processes follow in chapter 5. The next two sections of the book focus on practical applications of the aforedescribed [Pg.266]

In Chapter XI, Peric and Peyerimhoff discuss the Renner-Teller coupling in triatomic and tetraatomic molecules. For this purpose, they describe some of their theoretical tools to investigate this subject and use the systems FeH2, CNC, and FICCS as adequate examples. [Pg.771]

In order for us to effectively develop and use these new tools, we must make the transition from an empirical, retrospective use of modeling to a planned design approach. The question to be addressed should not be Why didn t this experiment work Rather, we need a prospective outlook Can this work These new theoretical tools should be bringing new information to the chemist to be used in conjunction with experimental data already available. The success of computer aided design of chemicals will arrive when a chemist can sit at the terminal as the first step in the development process. [Pg.38]

Besides the elementary properties of index permutational symmetry considered in eq. (7), and intrinsic point group symmetry of a given tensor accounted for in eqs. (8)-(14), much more powerful group-theoretical tools [6] can be developed to speed up coupled Hartree-Fock (CHF) calculations [7-11] of hyperpolarizabilities, which are nowadays almost routinely periformed in a number of studies dealing with non linear response of molecular systems [12-35], in particular at the self-consistent-field (SCF) level of accuracy. [Pg.281]

Another chapter deals with the physical mechanisms of deformation on a microscopic scale and the development of micromechanical theories to describe the continuum response of shocked materials. These methods have been an important part of the theoretical tools of shock compression for the past 25 years. Although it is extremely difficult to correlate atomistic behaviors to continuum response, considerable progress has been made in this area. The chapter on micromechanical deformation lays out the basic approaches of micromechanical theories and provides examples for several important problems. [Pg.357]

Lagues et al. [17] found that the percolation theory for hard spheres could be used to describe dramatic increases in electrical conductivity in reverse microemulsions as the volume fraction of water was increased. They also showed how certain scaling theoretical tools were applicable to the analysis of such percolation phenomena. Cazabat et al. [18] also examined percolation in reverse microemulsions with increasing disperse phase volume fraction. They reasoned the percolation came about as a result of formation of clusters of reverse microemulsion droplets. They envisioned increased transport as arising from a transformation of linear droplet clusters to tubular microstructures, to form wormlike reverse microemulsion tubules. [Pg.251]

In 1931, Walter Htickel published the first edition of his Theoretische Grundlagen der Organischen Chemie, which was absolutely up to date on applications of physical theory to chemistry, including quantum mechanics, thanks to his brother. The second volume of this two-volume work was entirely devoted to "knowledge of the theoretical tools, which the new development of [Pg.259]

Development of laser technology over the last decade or so has permitted spectroscopy to probe short-time events. Instead of having to resort to the study of reactants and products and their energetics and shuctures, one is now able to follow reactants as they travel toward products. Fast pulsed lasers provide snapshots of entire molecular processes [5] demanding similar capabilities of the theory. Thus, explicitly time-dependent methods become suitable theoretical tools. [Pg.222]

A strong test of this theory is presented by a blend of two dynamically different components (but of identical local chemistry) such that the volume fraction of both is large. Two cases of especial interest suggest themselves blends of linear with star polymers [42,55] and blends of star polymers with widely separated molecular weights [56]. Recent work on both these systems has shed further light on the nature of co-operative constraint release and the remarkable power of the theoretical tools we now have at hand. [Pg.233]

As these examples have demonstrated, in particular for fast reactions, chemical kinetics can only be appropriately described if one takes into account dynamic effects, though in practice it may prove extremely difficult to separate and identify different phenomena. It seems that more experiments under systematically controlled variation of solvent enviromnent parameters are needed, in conjunction with numerical simulations that as closely as possible mimic the experimental conditions to improve our understanding of condensed-phase reaction kmetics. The theoretical tools that are available to do so are covered in more depth in other chapters of this encyclopedia and also in comprehensive reviews [6, 118. 119], [Pg.863]

Catalyst characterization is a lively and highly relevant discipline in catalysis. A literature survey identified over 4000 scientific publications on catalyst characterization in a period of two years [14]. The desire to work with defined materials is undoubtedly present. No less than 78% of the 143 papers presented orally at the 1 llh International Congress on Catalysis [15] contained at least some results on the catalyst(s) obtained by characterization techniques, whereas about 20% of the papers dealt with catalytic reactions over uncharacterized catalysts. Another remarkable fact from these statistics is that about 10% of the papers contained results of theoretical calculations. The trend is clearly to approach catalysis from many different viewpoints with a combination of sophisticated experimental and theoretical tools. [Pg.19]

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