Research, harmonization

This is a check on the reasonableness of the method chosen. For example, it would not be reasonable to select a method to investigate vibrational motions that are very anharmonic with a calculation that uses a harmonic oscillator approximation. To avoid such mistakes, it is important the researcher understand the method s underlying theory. 

Results using this technique are better for force helds made to describe geometries away from equilibrium. For example, it is better to use Morse potentials than harmonic potentials to describe bond stretching. Some researchers have created force helds for a specihc reaction. These are made by htting to the potential energy surface obtained from ah initio calculations. This is useful for examining dynamics on the surface, but it is much more work than simply using ah initio methods to hnd a transition structure. 

More recent research provides reversible oxidation-reduction potential data (17). These allow the derivation of better stmcture-activity relationships in both photographic sensitization and other systems where electron-transfer sensitizers are important (see Dyes, sensitizing). Data for an extensive series of cyanine dyes are pubflshed, as obtained by second harmonic a-c voltammetry (17). A recent "quantitative stmcture-activity relationship" (QSAR) (34) shows that Brooker deviations for the heterocycHc nuclei (discussed above) can provide estimates of the oxidation potentials within 0.05 V. An oxidation potential plus a dye s absorption energy provide reduction potential estimates. Different regression equations were used for dyes with one-, three-, five-methine carbons in the chromophore. Also noted in Ref. 34 are previous correlations relating Brooker deviations for many heterocycHc nuclei to the piC (for protonation/decolorization) for carbocyanine dyes the piC is thus inversely related to oxidation potential values. 

Presently efforts of Ukrainian scientists in field of analysis of toxic organic substances directed on harmonization of the developed methods of analysis with the requirements of international standards and on wide introduction in practice of the quality control system in chromatographic researches. 

Helmholtz did important research on another sense organ, the ear, and explained how it was able to detect differences m pitch. He showed how the quality of a sound depended on the number, nature and relative intensities of the harmonics present in the sound. 

Polymerization,- Violent. Violent monomer polymerization has caused a number of serious explns. Present in Table 1 below is a summary of data pertinent to the causation of these explns, extracted from the ref. The monomers listed may be found under appropriate entry titles thruout the Encycl Ref M. Harmon J. King, A Review of Violent Monomer Polymerization A Selected literature Survey , Report No USCG-D-159-75, Contract DOT-CG-51, 765-A, Operations Research, Inc, Silver Spring (1974)... 

The need to understand the processes operating on Earth, coupled to recent analytical advances, have ensured that the U-series nuclides have seen widespread application since the last Ivanovich and Harmon book (1992). This volume does not set out to repeat material in that book, but is an attempt to bring together the advances in the subject over the last ten years, highlighting the excitement and rapid expansion of U-series research. The scope of the various chapters in this book is laid out at the end of this introduction. The remainder of this chapter introduces some of the basic concepts of U-series geochemistry, the chemical behavior of the elements involved, and the half-lives of the U- and Th-series nuclides. This chapter is not intended to be an exhaustive summary of the nuclear or radio-chemistry of the U-series nuclides and for additional information, the reader is referred to Ivanovich (1992). 

Vibrational spectroscopy is of utmost importance in many areas of chemical research and the application of electronic structure methods for the calculation of harmonic frequencies has been of great value for the interpretation of complex experimental spectra. Numerous unusual molecules have been identified by comparison of computed and observed frequencies. Another standard use of harmonic frequencies in first principles computations is the derivation of thermochemical and kinetic data by statistical thermodynamics for which the frequencies are an important ingredient (see, e. g., Hehre et al. 1986). The theoretical evaluation of harmonic vibrational frequencies is efficiently done in modem programs by evaluation of analytic second derivatives of the total energy with respect to cartesian coordinates (see, e. g., Johnson and Frisch, 1994, for the corresponding DFT implementation and Stratman etal., 1997, for further developments). Alternatively, if the second derivatives are not available analytically, they are obtained by numerical differentiation of analytic first derivatives (i. e., by evaluating gradient differences obtained after finite displacements of atomic coordinates). In the past two decades, most of these calculations have been carried... 

U.S. Military Academy, West Point, NY, 10996 USA 2 Electrical and Computer Engineering, Duke University, Durham, NC, 27708 USA 3ARL Army Research Office, 4300 S. Miami Blvd., Durham NC, 27703 USA (email russell.harmon us.army.mil)... 

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