Computational projects

Hutson J M and Green S 1994 MOLSCAT computer code, version 14, distributed by Collaborative Computational Project No 6 of the Engineering and Physical Sciences Research Council (UK)... 

The first computer project is devoted to solving Eq. (1-5) for a iteratively. When a has been determined, the remaining constants can be substituted into... 

COMPUTER PROJECT 1-4 Maxwell-Boltzmann Distribution Laws... 

Before posing the problem for this computer project, we shall introduce another vei y useful piece of microcomputer software by repeating the integration of Eq. (l-36a) with Mathcad (Appendix A). Like other software of this kind, there is a short learning process before mathcad can be used with ease. Once one has entered the equation of interest, mathcad solves it with a click on the = sign. In the present example, the constants of (Eq. l-36a) are entered followed by the desired integral... 

COMPUTER PROJECT 3-1 Linear Curve Fitting KF Solvation... 

In contr ast to the linear case, there are three degrees of freedom, but there is still only one standard deviation of the regression, s. The reader has the opportunity to try out these ideas in Computer Project 3-4. 

COMPUTER PROJECT 3-4 The Partial Molal Volume of ZnCl2... 

Emsley, in the same paper referred to in Computer Project 3-1, presents viscosity measurements T] for solutions of KE in HOAc as a function of molality m with the following results... 

The volume of ZnCli solutions containing 1000 g of water varies according to the quadratic equation (Computer Project 3-4)... 

To conclude this computer project, we shall lirst search the potential surface for rotation of u-butane about its 23 C C bond, for which we think we know the answei, then seai ch the potential sutface foi I-butene, foi which we do not. In I -butene, the double bond establishes a rigid plane but the methyl group can take up several d i ffe ren t positions re I at i ve to i t by rotation ab ou t th e 2 - 3 s i n g I e bo n d,... 

At the top of File Segment 5-1 is a heat of fomiation information block. Two sums are listed One is a sum of nomial bond enthalpies for ethylene, and the other is a sum selected from a parameter set of stiainless bonds. Both sets of bond enthalpies have been empirically chosen. A group of molecules selected as nomial generates one parameter set, and a group supposed to be strainless is selected to generate a second set of str ainless bond enthalpies designated SBE in Eile Segment 5-1. The subject of parameterization has been treated in detail in Chapter 4. See Computer Projects 3-6 and 3-7 for the specific problem of bond enthalpies. 

Minimize cw-2-butene. From the View menu, select Pluto. Your screen image should resemhle Fig. 5-6. Go to File and Print your pluto drawing. Repeat with tra s-2-hutene. Include the structure drawings with your report. You can create pluto drawings for any of the stick figures in future computer projects. There are other graphical options. 

Computer Project 5-2, The result for hydrogenation of cyclopentene differs from that foi ethene by an amount that is well outside the expected error foi MM calculations. Suggest a reason for this. 

Using QMOBAS, TMOBAS, or Mathcad and the method from Computer Project 6-2, calculate the energy separation between the HOMO and LUMO in units of p for all compounds in Table 6-1 and enter the results in Table 6-2. Enter the observed energy of ultraviolet radiation absorbed for each compound in units of cm . The reciprocal wavelength is often used as a spectroscopic unit of energy. 

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