Calculations opening

Table 1 gives the calculated open circuit voltages of the lead—acid cell at 25°C at the sulfuric acid molalities shown. The corrected activities of sulfuric acid from vapor pressure data (20) are also given. 

Here is the input file for an optimization of the transition structure for the reaction H3CO —t H2COH (a simple 1,2 hydrogen shift reaction). We specify a UHF calculation (open shell) since the molecular system is a doublet ... 

Fig. 7 Molecular dynamics calculations, open circles, for the velocity of the crystal-melt interface versus the temperature of the interface. The solid curve corresponds to eq. (1) and the dashed curve to eq. (3).

Although the correlation between structural properties of aromatic hydrocarbons and their carcinogenic properties proved to be much more complicated than was hoped, this type of calculation opened the door to the application of quantum chemistry to biological systems. The calculations are applied not only to cancer-related problems, but also to the study of amino acids, peptides, nucleotides, and other than anti-cancer therapeutic agents. 

Figure 3.17 Electron density at the bond critical point (in an) versus intermolecular distance (in A) obtained for hydrogen-bonded (HB) and dihydrogen-bonded (DHB) complexes. Solid circles and triangles correspond to B3LYP calculations. Open circles and triangles represent MP2 calculations. The solid and dashed lines are fittings to the exponential function for B3LYP and MP2, respectively. (Reproduced with permission from ref. 31.)...

Figure 7. Dissociation rates k as extracted from the quantum mechanical calculations (open circles). The statistical rates are represented by the step functions and the filled circles represent the classical rate constants as obtained from elaborate classical trajectory calculations. (Reprinted, with permission of the Royal Society of Chemistry, from Ref. 34.)...

Figure 1 The colour index Exj-b as a function of Ein the filter system of Johnson (1966). The indices as derived from a Planck function (BB thin line), those as observed by Menzieset al. (1987) without (dots with numbers) and including interstellar reddening correction (A y = 0.08...0.18 mag. Wampler et al., 1987 bars), and those as calculated (open circles) by the models I-VI (see table 1) are given.

Fig. 12.6. Measured (full circles) and calculated (open circles) linewidths fir for He HF(j = 1) as a function of the total angular momentum J for helicity states fi = 0 and 1 and even parity. The corresponding spectroscopic notation is e and ITe, respectively. 1000 MHz corresponds to 0.033 cm-1. Adapted from Lovejoy and Nesbitt (1990).

Fig. 12.7. Rotational state distributions of CI2 following the dissociation of the n = 12 vibrational level of He--Cl2. The final vibrational levels of CI2 are n = 11, 10, and 9, respectively. Comparison of measured (filled circles) and calculated (open circles) distributions. Adapted from Cline et al. (1988).

Fig. 6.2 Evolution of the experimental (filled circles) and IN DO/SCI-calculated (open triangles) 0-1 transition energies of PPV oligomers as a function of 1/m (where m denotes the number of carbon atoms located on the shortest pathway between the two ends of the chain).

Fig. 7.8. Ionization probabilities of bichromatically driven hydrogen Rydberg atoms as a function of ui obtained by various methods. Ftdl line resoance overlap model crosses classical Monte Carlo simulations open squares quantum calculations open circles with error bars experimental results. (Adapted from Haffmans et al. (1994).)...

Fig. 8. Calculated (open symbols) and experimental (solid diamonds) values of the work function for the 4d transition metals. These calculations are considerably more sophisticated than the older ones shown in Figs. 5-7, and they reproduce several properties of these metal surfaces very well. The calculated values are for different single-crystal faces, as indicated the experimental values refer to polycrystalline specimens. [Reproduced with permission from Methfessel et al. (29). Copyright 1992 American Physical Society.]...

Fig. 4. Calculated open circles) and measured crossed boxes) xenon ion yields for a 780 nm-140 fs laser pulse [16]...

Figure 5 Experimental (solid squares) and calculated (open circles and stars) enthalpies of formation of nitrides of the transition metals in the cubic-NaCI and hexagonaT ZnS structures plotted as a function of the Mendeleev Number...

Figure 7 A comparison of experimental and calculated enthalpies of formation for transition metal carbides with the cubic-NaCl structure. Experimental - solid squares (Ref. 8) Calculated — open circles (refs. 3 and 4), crosses (refs. 13 and 14)...

Most applications of ECD spectroscopy in supramolecular chemistry, which can be counted to hundreds, involve proofs of existence and determination of properties (chirality) of potentially chiral supramolecular structures. The convergence of the ECD amplitude is taken as a criterion of pure enantiomers. The loss of structure upon the change of physico-chemical properties can be followed by the decrease of CD signal. Another concept uses chromophores [24] for testing the three dimensional structure of supramolecular systems. If the isolated chromophore is not chiral and induced circular dichroism (ICD) is observed in the system, we can sometimes deduce the structure of the chromophoric environment (see section 8.4.2). Ab initio calculations open another possibility to employ ECD into supramolecular chemistry (Section 8.1.3). 

Fig. 6 Experimental (filled squares) and calculated (open triangles) rate constants for RT from j = 26 in Na2 in collision with H2. Experimental data from Brunner and Pritchard [35], The figure illustrates that agreement between experiment and calculation is quantitative...

Combining the information in Figure 5 with the calculated open frontal area and geometric surface area values and through the use of Equations 2 and 4, the Heat Mass Transfer and Pressure Drop Factors can be calculated for the sine ducts. These results are shown in Figure 6. 

The most important function is the Calculate menu bar command where the four different calculation methods of the Bloch simulator can be selected. Each type of calculation opens a dialog box containing the parameters relevant to the selected... 

Many transition-metal oxides and fluorides are insulators which LSD incorrectly describes as metals[119]. For some of these materials, full-potential GGA calculations open up a small fundamental gap which LSD misses, and so correct the description. For others, GGA enhances the gap, and generally improves the energy bands[l 19]. Of course, the sizes of the band-structure gaps are not physically meaningful in LSD, GGA, or even with the exact Kohn-Sham potential for the neutral solid. To get a physically meaningful fundamental gap, one must take account... 

Figure 18. Computed bond energies for trihalide systems. Open circles represent nonlocal density functional calculations, open triangles represent Hartree-Fock ab initio calculations, closed triangles represent post-Hartree-Fock ab initio calculations, and closed circles represent experimental values as discussed in the text. The lines connect sets of results from the same study and the darker line connects the experimental results.

Figure 4.2 The 14N leO B2n (t>B = 24) C2n (vc = 6) L2n (vL = 5) D2E (vD = 6) perturbation. The deperturbed 2I1i/2 and 2n3/2 levels are plotted as solid lines (heavy lines for the valence B2n and L2II states, light lines for the Rydberg C2n state). The D2E+ e and / levels are plotted as dashed lines. The observed and calculated e-levels are indicated by solid and open circles, respectively. The observed (solid squares) and calculated (open squares) /-levels are shown only when the A-doubling is larger than 2.5 cm-1.

Figure 12. Oxygen isotope data from a metagranite-marble contact ( Steer s Head , Adirondack Mountains, New York, USA) plotted against distance. Oxygen isotope data for calcite was measured in the marbles (filled squares) and calculated (open squares) from measured quartz values (asterisks) using the calibration of Clayton et al. (1989). The oxygen isotope data for calcite is fit by the diffusion equation solution for two touching infinite half plates of different isotopic composition (after Cartwright and Valley 1991).

Figure 12.18 Comparison of the measured (solid circles) and calculated (open circles) response functions for Cs (from Ref. 4).

Figure 4.3. Scaling of the average bond length of Pd clusters with size as a function of the inverse cluster radius 1/R. Comparison of results obtained with relativistically corrected DKH-DF LDA [168] (open squares octrahedral, filled squares icosahedral symmetry) and scalar relativistic DKH-DF LDA calculations (open circles) as well as from experiment (crosses) [178]. Straight lines are fitted to all calculated (upper) and experimental (lower) results the broken horizontal line indicates the bulk nearest-neighbor distance.

In some areas, there is replenishment of sulfate by advection at depth due to buried evaporites (Mediterranean) or seawater circulation adjacent to mid-ocean ridges (Juan de Fuca). Addition of sulfate at depth will decrease the gradient and diminish both the calculated openness and apparent fractionation properties. Sites or depth intervals in which there were obvious contribution of sulfate other than that from burial or diffusion were excluded from the compilation in Table 1. 

Figure 10.6 Calculated variation in the adsorption energy of molecular CO compared with atomically adsorbed C and O for close-packed surfaces of the 4d transition metals. Solid symbols are DFT calculations open symbols are Newns—Anderson model effective medium calculations. (Adapted from Ref [24]).

The rotational degrees of freedom (i.e. 2D or 3D calculations) are known to be important for a correct description of molecular energy transfer since the early works of Kelley and Wolfsberg and Bergeron and Chapuisat. This puts an important restriction on the validity of the dissociation mechanism as obtained from ID calculations. Nevertheless such quantum calculations are the only way to estimate the adequacy of classical mechanics for the study of dissociation processes. Also, as will be discussed in the conclusion,these collinear calculations open the road to more realistic developments. 

Fig.4. The experimental (closed circles) and calculated (open circles and triangles) response of PPDK at varying concentrations of magnesium.

Fig. 5.3 Comparison of experimental data obtained for plasma-polymerized vinylferrocene (solid circles) and the theoretical calculation (open circles) according to (5.39). (Reproduced from [14] with the permission of Elsevier)...

Here, the net crack opening profile, u(X), for a linear elastic crack under an applied far-field stress intensity, Ka, with a bridging traction distribution, p(X), of length, L, acting across the crack faces is expressed in terms of the elastic modulus, E (= E in plane stress of E/(l — v ) in plane strain). X is the integral variable where the stress, p, acts. Also shown are the best-fit profiles determined from Eq. (8.63), shown as the dashed line, and the calculated opening profile for a traction-free track, indicated by the solid line. In Fig. 8.40b, the best fits, p(X) and u(X), were estimated by fitting the data. These data may further used to evaluate p(X) and p(u) in Eq. (8.62). 

Figure 3.20. (Left) Calculated and model estimates of the variation in the adsorpion energy of molecular CO compared with atomically adsorbed C and O for the most close-packed surface of the 4d transition metals. (Right) Calculated molecular and dissociative chemisorption of NO. Solid symbols are DFT calculations open symbols are Newns—Anderson model effective mediumt ] calculations. For CO, dissociative chemisorption appears to the left of rhodium. For NO, dissociative chemisorption appears further to the right, i.e., also on rhodium, adapted from Hammer and NprskovW.

Equations (2.64), (2.65), and (2.66) enable you to calculate open-circuit voltages for practical reactor operating conditions. The problem with using these equations is the attainment of appropriate values of activities for the constituent species. A detailed treatment of activities is beyond the scope of this book the reader should consult Ref. 30. We present only a brief discussion. 

S-(f, f), g=2.0, J/hc= -99cm- , TIP=0. Experimental (solid line) and calculated (open circles) temperature dependence of the magnetic moment p per ferric ion. Magnetism fitted according to the simple high-spin ligand-field model modified by spin-spin interaction [72S1Q. 

Rate coefficients for the H3 + HCN reaction. Straight line shows AC calculations, open circles SIFT experiments and dotted line the ADO rate coefficients [21]. 

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