The calculation involved here is conceptually a complex one, and for the necessarily detailed discussion needed to do it justice, the reader is referred to Verwey and Overbeek [5] and Kruyt [6] or to Hamed and Owen [10]. Qualitatively, what must be done is to calculate the reversible electrostatic work for the process  [c.179]

Kruyt [6] gives the equation  [c.181]

H. R. Kruyt, Colloid Science, Elsevier, New York, 1952.  [c.218]

See also H. R. Kruyt, ed.. Colloid Science, Vol. 1, Elsevier, New York, 1952.  [c.221]

H. R. Kruyt, Colloid Science, Elsevier, Amsterdam, 1952, p. 378.  [c.530]

The collision partners may be any molecule present in the reaction mixture, i.e., inert bath gas molecules, but also reactant or product species. The activation k and deactivation krate constants in equation (A3.4.125) therefore represent the effective average rate constants.  [c.787]

Kroto H W, Heath J R, O Brian S C, Curl R F and Smalley R E 1985 Cgg Buckminsterfullerene Nature 318 162-3  [c.828]

Balint-Kurti G G, Dixon R N and Marston C C 1992 Grid methods for solving the Schrodinger equation and time-dependent quantum dynamics of molecular photofragmentation and reactive scattering processes/of. Rev. Phys. Chem. 11 317—44  [c.1003]

Gray S K and Balint-Kurti G G 1998 Quantum dynamics with real wave packets, including application to three-dimensional (J = 0)D + H2 HD + H reactive scattering J. Chem. Phys. 108 950  [c.2325]

Balint-Kurti G G, Dixon R N and Marston C C 1990 The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions J. Chem. See. Faraday Trans. 86 1741  [c.2326]

As we divide and subdivide a piece of bulk crystal, its properties will not change dramatically until we reach the nanometre scale. As particle size approaches molecular dimensions, all properties of a material change. Particles consisting of a few to a few thousand atoms are called clusters. These particles often show unique electronic, magnetic and chemical properties with dramatic size and shape dependence. The field of cluster research involves the elucidation of these unique size-dependent properties and how they evolve from the molecular to the bulk as more and more atoms are added. A wide variety of clusters have been made and investigated, including metals, semiconductors, ionic solids, noble gases and small molecules. The discovery of and fullerenes [1], as a result of studying carbon clusters (see chapter Cl. 2), represents the best yield from cluster research. Curl, Kroto and Smalley were awarded the 1996 Nobel Prize in Chemistry for this remarkable discovery.  [c.2388]

Kroto H W, Heath J R, O Brien S C, Curl R F and Smalley R E 1985 Cgg Buckminsterfullerene Nature 318 162  [c.2400]

Kroto H W, Heath J R, O Brien S C, Curl R F and Smalley R E 1985 Cgg Buckminsterfullerene Nature 318 162  [c.2425]

Kroto H W 1987 The stability of the fullerenes C, with n =24, 28, 32, 36, 50, 60, 70 Nature 329 529-31  [c.2425]

First of all, a general classification can be made depending on tire nature of tire continuous and suspended phases gas, liquid, or solid. The names of tire corresponding colloidal systems are summarized in table C2.6.1. Traditionally, following Kruyt [1], colloids are furtlier classified as eitlier reversible or irreversible, depending on whetlier tliey redisperse spontaneously when tliey are added to a solvent. Polymer and micellar solutions would be reversible, for instance, whereas suspensions and emulsions would usually be irreversible. These tenns are more or less equivalent to tire tenns lyophilic (solvent-loving) and lyophobic (solvent-hating), respectively, which are also used widely. Many systems encountered in teclmology or in nature are colloids. Some examples are given in table C2.6.2.  [c.2666]

Kruyt H R (ed) 1952 Colloid Science vol I (Amsterdam Elsevier)  [c.2690]

Overbeek J Th G 1952 Kinetics of flocculation Colloid Science vol I, ed H R Kruyt (Amsterdam Elsevier) pp 278-301  [c.2692]

Martin Schmidt and Kurt Becker  [c.2794]

G. G. Balint-Kurti, R. N. Dixon, and C. C. Marston, /nt. Rev. Phys. Chem. 11, 317 (1992).  [c.319]

Kurt Binder, Institut fiir Physik, Johannes Gutenberg-Universitat Mainz, Mainz, Germany  [c.761]

There is a special keyword - loop - which enables repetition of data. This keyword is used mainly when there are several data items with the same type of content (e.g.. description of the atoms within a molecule).  [c.120]

In Computer Projects 8-1 and 8-2, we used the STO and CBS basis sets stored as part of the data base of GAUSSIAN. The general basis case (keyword gen) in GAUSSIAN permits us to bypass the stored basis sets (there is no stored STO-IG basis set) and make our own basis functions. To run GAUSSIAN under the general basis input to determine the SCF output for the ground state of the hydrogen atom using a single Gaussian trial function, the input file is  [c.244]

Run the HJ input file with the keyword g2.  [c.307]

The initial report regarding tire existence and characterization of [60]fullerenes (figure Cl.2.1) by Kroto et a] is an important landmark for tire chemistry and physics of fullerenes [1]. The importance of tliis discovery was acknowledged witli tire Nobel Prize in 1996. It took, however, a few more years until Kratsclimer et a] reported a metliod describing the arc discharge of carbon rods witli tire prospect of syntliesizing large quantities of fullerene materials (figure Cl. 2.2) [2]. In parallel, tire laser evaporization cluster beam technique has been employed by Smalley and coworkers to vaporize graphite in a helium atmosphere and, tluis, to mimic tire appropriate fullerene nucleation conditions [3]. With gram quantities at hand, scientists began to investigate tire unique chemical and physical properties of tliis spherical carbon allotrope.  [c.2409]

Taylor R, Hare J P, Abdul-Sada A K and Kroto H W 1990 Isolation, separation and oharaoterization of the fullerenes Cgg and C g, the 3rd form of oarbon J. Chem. Soc., Chem. Commun. 1423-5  [c.2425]

David W I F, Ibberson R M, Matthewman J C, Prassides K, Dennis T J S, Flare J P, Kroto FI W, Taylor R and Walton D R M 1991 Crystal struoture and bonding of ordered Coo Nature 353 147  [c.2426]

Prassides K, Kroto FI W, Taylor R, Walton D R M, David W I F, Tomkinson J, Fladdon R C, Rosseinsky M J and Murphy D W 1992 Fullerenes and fullerites in the solid state neutron soattering studies Carbon 8 1277-86  [c.2426]

Leach S, Vervloet M, Despres A, Brcheret E, Hare P, Dennis T J S, Kroto H W, Taylor R and Walton D R M 1992 Electronic spectra and transitions of the fullerene Cgg Chem. Phys. 160 451-66  [c.2433]

Kurrat R, Prenosil J E and Ramsden J J 1997 Kinetios of human and bovine serum albumin adsorption at silioa-titania surfaoes J. Colloid Interface Sol. 185 1-8  [c.2849]

Kurrat R, Wallvaara B, Marti A, Textor M, Tengvall P, Ramsden J J and Spencer N D 1998 Plasma protein adsorption on titanium Colloids Surf. B 11 187-201  [c.2851]

Department of Physical Chemistry, and Department of Biological Chemistry, The Fritz Haber Research Center, and the Wolfson Center for Applied Structural Biology, The Hebrew University, Jerusalem 91904, Israel Department de Physique, Department de Chimie, Universite de Montreal, Case Postale 6128, Succursale Centre-Ville, Montreal, Quebec, Canada H3C 3J7 Peptor Ltd., Kiryat Weizmann 16, Rehovot 76326, Israel  [c.263]

Records fonning the remark section (Figure 2-111) have their own complicated syntax, For their detailed description readers are referred to Ref. [53. Note that numbers appearing after the REMARK keyword arc not continuation numbers, but integral parts of the keyword. "REMARK 1" lists important publications related to the described structure, "REMARK 2" specifies the highest resolution, in Angstrom, that was used for building the model. The content of the REVTARK 3" record depends on the experiment type. In case of X-ray diffraction it has a well-defined format and contains information on the refinement program(s) (solving the electron density map) and the related statistics. For non-diffractional studies, the record usually contains a free tc.xt description of any refinement procedure, if any.  [c.116]

A. Silberschatz, H. F. Korth, S. Sudar-shan, Database Systems Concepts, 3rd edition, New York, McGraw-Hill, 1997.  [c.289]

The result is an essentially elassieal model with the exception of the two-eenter, one-eleetron resonanee integral, whieh is of quantum mechanieal origin. Although the parameterization is dominated by elassieal interaetions, it is used within the quantum meehanieal framework of the Foek matrix. Thus MNDO, AMI, and PM3 are legitimate quantum meehanieal moleeular orbital methods with a strong influx of elassieal empirieal parameterization. Typieally, a moleeular orbital paekage (MOPAC) eontains the parameters neeessar y for eaeh elass of ealeulation, MNDO, AMI, or PM3. Sueh a paekage is said to eontain the MNDO, AMI, and PM3 Hamiltonians (strietly, Foek operators), which are ealled up with the appropriate keyword as the first line of the input program. The point here is that the three methods are really the same exeept for different parameterizations. They produee the same information, but the eomputed numerieal values they anive at are different.  [c.280]

The MOPAC executable can be run from DOS by using the command mopac. Respond to the prompt asking for an input file with the full input filename, including the file extension if any. For example, this might be h.txt if you used a text editor to create the input file. Some systems show only the filename without the extension but you still need the extension for MOPAC. The dir command in DOS will give you the full filename. Alternatively, you can use rename h.txt h to obtain the input file h with no. txt extension. After editing an input file, for example, changing the keyword from MNDO to AMI, you will need a new filename, say, hi, to avoid redundancy with the output files created during the MOPAC run. Redundant files are not nomially erased by a new am.  [c.281]

Almost from the dawn of quantum mechanics a great deal of effort has been put into devising better basis sets for molecular orbital calculations (for example, Rosen, 1931 James and Cooledge, 1933). Prominent among more recent work is the long series of GAUSSIAN programs written by John Pople s group (see, for example, Pople et al., 1989) leading to the award of the Nobel prize in chemistry to Pople in 1999. GAUSSIAN consists of a suite of programs from which one can select members by means of keywords. We have already seen the keyword STO-3G used in File 10-1 to select the approximation of Slater-type orbitals by three Gaussian functions. Along with individual calculations, GAUSSIAN also permits you to run sequential calculations by executing a script that specifies the programs to be run, the order in which they are to be run, and how the various outputs are to be combined to give a final result. This technique has been developed to a high degree of accuracy in the GAUSSIAN family of programs, of which we shall use the principal members, G2 and G3.  [c.306]

See pages that mention the term Kyrides : [c.171]    [c.187]    [c.512]    [c.2425]    [c.2849]    [c.2914]    [c.739]    [c.113]    [c.167]    [c.30]    [c.44]    [c.424]    [c.155]    [c.246]   
Textbook on organic chemistry (1974) -- [ c.67 ]