Strategy of calculations

The combined strategy of calculating the 19F chemical shifts has been studied for fluorobenzenes [62] in several solvents. Here crw has been found to be the dominant contribution to the total solvent-induced change of chemical shift the authors have neglected the solvent magnetic anisotropy contribution cra which is related to the short-range interactions. To obtain the agreement with the experimental data, the term [Pg.137]

The NVT (constant pf) and the NpT (constant p) ensembles are used for simulating the fluid phase while the pVT ensemble is used for the pore phase. The strategy of calculating K2 at infinite dilution both in the pore and in the supercritical C02 is as follows ... 

I. Tvaroska and S. Perez, Carbohydr. Res., 149,389 (1986). Conformational-Energy Calculations for Oligosaccharides A Comparison of Methods and a Strategy of Calculation. 

Strategy of calculation Processing the calculated results Example... 

Covers theory and applications of ah initio quantum mechanics calculations. The discussions are useful for understanding the differences between ah initio and semi-empirical methods. Although both sections are valuable, the discussion of the applications oi ah initio theory fills a void. It includes comparisons between experiment and many types and levels of calculation. The material is helpful in determining strategies for, and the validity of. ah initio calculations. 

Using mass-integration strategies of segregation, recycle, interception and sink/ source manipulation, fresh-water usage can in principle be completely eliminated. Hence, for the same reaction conditions and water losses, tl target for wastewater discharge can be calculated from the overall water balance as follows (Fig. 4.4) ... 

Strategy First, calculate the number of moles of each gas (remember that oxygen is in excess). Then determine the mole fractions and finally the partial pressures. 

Strategy First, calculate AH using heats of formation in Table 8.3. Then calculate AE using Equation 8.6. 

Strategy First calculate the partial pressures of N204 and N02, using the ideal gas law as applied to mixtures P, = tiiRT/V. Then calculate Q. Finally, compare Q and K to predict the direction of reaction. 

STRATEGY First calculate the average atomic mass of the isotopes by adding together the individual masses, each multiplied by the fraction that represents its abundance. Then obtain the molar mass, the mass per mole of atoms, by multiplying the average atomic mass by Avogadro s constant. 

Note that the unit mol and the species (in this case, 02 molecules) cancel. The general strategy for this type of calculation is summarized in (1). 

STRATEGY We calculate the density of the metal by assuming first that its structure is ccp (fee) and then that it is bcc. The structure with the density closer to the experimental value is more likely to be the actual structure. The mass of a unit cell is the sum of the masses of the atoms that it contains. The mass of each atom is equal to the molar mass of the element divided by Avogadro s constant. The volume of a cubic unit cell is the cube of the length of one of its sides. That length is obtained from the radius of the metal atom, the Pythagorean theorem, and the geometry of the cell. 

C05-0040. Summarize the strategy for calculating final pressures of gases in a limiting reactant problem. 

We apply the condensed form of the seven-step strategy. To calculate a vapor pressure, we need the enthalpy and entropy of vaporization. Then we can apply Equation. ... 

Use the seven-step strategy to calculate the pH of the buffer solution using the buffer equation. Then compare the amount of acid in the solution with the amount of added base. Buffer action is destroyed if the amount of added base is sufficient to react with all the acid.The buffering action of this solution is created by the weak acid H2 PO4 and its conjugate base HP04. The equilibrium constant for this... 

Various methods, such as influence sampling, can be used to reduce the number of calculations needed. See also Lapeyre, B., Introduction to Monte-Carlo Methods for Transport and Diffusion Equations, Oxford University Press (2003), and Liu, J. S., Monte Carlo Strategies in Scientific Computing, Springer (2001). Some computer programs are available that perform simple Monte Carlo calculations using Microsoft Excel. 

Strategy, we calculate the partial pressure of oxygen p(O2) from Dalton s law (see p. 221), saying p(02) = total pressure of the air x mole fraction of oxygen in the air. Substituting values into the above equation ... 

Chemistry is full of calculations. Our basic goal is to help you develop the knowledge and strategies you need to solve these problems. In this chapter, you will review the Metric system and basic problem solving techniques, such as the Unit Conversion Method. Your textbook or instructor may call this problem solving method by a different name, such as the Factor-Label Method and Dimensional Analysis. Check with your instructor or textbook as to for which SI (Metric) prefixes and SI-English relationships will you be responsible. Finally, be familiar with the operation of your calculator. (A scientific calculator will be the best for chemistry purposes.) Be sure that you can correctly enter a number in scientific notation. It would also help if you set your calculator to display in scientific notation. Refer to your calculator s manual for information about your specific brand and model. Chemistry is not a spectator sport, so you will need to Practice, Practice, Practice. 

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