SPIN program

Similar goals or criteria of the French SPIN program cannot be found, but the recovery targets of the CEA were described (18) explicitly as,... 

Madic, C., Bourges, J., Dozol, J.F. 1994. Brief overview of the long-lived radionuclide separation processes developed in France in connection with the SPIN program. International Conference on Accelerator-Driven Transmutation Technologies and Applications, July, Las Vegas, NV. 

Boullis, B. 1998. Partitioning studies in France The SPIN program. NUCEF 98 Symposium Working Group, November, Hitachinaka, Ibaraki, Japan. 

Boullis, B., Salvatores, M., Mouney, H. 1999. Separation and transmutation of long lived radionuclides Recent advances of the French SPIN program. Global 1999 Nuclear Technology - Bridging the Millennia, August-September, Jackson Hole, WY. 

MF Fingas, B Fieldhouse. Studies of water-in-oil emulsions and techniques to measure emulsion treat ing agents. Proceedings of the Seventeenth Arctic and Marine Oil Spin Program Technical Seminar, Ottawa, ON, 1994, pp 213—244. 

Binsch [6] provided the standard way of calculating these lineshapes in the frequency domain, and implemented it in the program DNMR3 [7], Fonnally, it is the same as the matrix description given in section (B2.4.2.3). The calculation of the matrices L, R and K is more complex for a coupled spin system, but that should not interfere witii the understanding of how the method works. This work will be discussed later, but first the time-domain approach will be developed. 

SymApps converts 2D structures From the ChemWindow drawing program into 3D representations with the help of a modified MM2 force field (see Section 7.2). Besides basic visualization tools such as display styles, perspective views, and light source adjustments, the module additionally provides calculations of bond lengths, angles, etc, Moreover, point groups and character tables can be determined. Animations of spinning movements and symmetry operations can also he created and saved as movie files (. avi). 

Procedure. To go from an STO-3G ealeulation to a CBS-4 ealeulation, simply replaee STO-3G with CBS-4 in the route seetion of the program used in Computer Projeet 8-1. Complete Table 8-2 by filling in the CBS-4 Energies of the atoms and ions listed in eolumns 1 and 3 of Table 8-2 and put them into eolumns 2 and 4 of the table. You will notiee that some of the simpler atoms (H through Be) do not have a listed CBS-4 Energies, but they do have an SCF energy, whieh should be used in its plaee. Caleulate the IP and eomplete eolumn 5. Pay speeial attention to spin niultiplieity and Hund s rule. The spin niultiplieity is rr + 1 where n is the number... 

The first line gen (route section) tells the system that we want to define our own function. The lines 2, 3, and 4 are a blank line, program label (for human readers), and a blank line. The next line that is read by the system is 0 2, specifying that the ground state of H has a 0 charge and is a spin doublet (one unpaired election). The next line, h, specifies hydrogen, followed by a blank. 

The first line in File 9-1 is the route section calling for a PM.3 optimization. The next three lines are a blank line, a program label (human input not read by the system), and a blank line. The input (J I indicates that the charge on the molecule is 0 and the spin multiplicity is I (paired electrons). The starting geometry is given in... 

Ah initio programs attempt to compute the lowest-energy state of a specified multiplicity. Thus, calculations for different spin states will give the lowest-energy state and a few of the excited states. This is most often done to determine singlet-triplet gaps in organic molecules. 

As a check for the presence of spin contamination, most ah initio programs will print out the expectation value of the total spin <(A >. If there is no spin contamination, this should equal. v(.v + 1), where s equals times the number of unpaired electrons. One rule of thumb, which was derived from experience with... 

Unrestricted calculations often incorporate a spin annihilation step, which removes a large percentage of the spin contamination from the wave function. This helps minimize spin contamination but does not completely prevent it. The final value of (,S y is always the best check on the amount of spin contamination present. In the Gaussian program, the option iop(5/14=2) tells the program to use the annihilated wave function to produce the population analysis. 

Semiempirical programs often use the half-electron approximation for radical calculations. The half-electron method is a mathematical technique for treating a singly occupied orbital in an RHF calculation. This results in consistent total energy at the expense of having an approximate wave function and orbital energies. Since a single-determinant calculation is used, there is no spin contamination. 

A few of the methods available are applicable to inorganic compounds. These include the PM3/TM method. However, the program is most useful for modeling organic compounds due to a lack of technical features often needed to contend with spin contamination, convergence failure, and so forth. 

The structure of the molecular system to be investigated follows the initial charge and spin multiplicity line in the molecule specification section. The structure may be obtained in a variety of ways from the coordinates generated by or converted from a drawing program (as demonstrated in the Quick Start), by constructing a Z-matrix by hand (see Appendix B), from the experimental literature, from the results of a previous calculation, and so on. 

Note added in proof The calculated spin alignment spectra for diffusive motion plotted in Fig. 12 are incorrect, in particular the oscillations in the central part, due to a sign-error in the computer program. 

Ceramic in sheet form is a spin-off from the space program, where materials capable of resisting extreme conditions are required. Its cost is high, but so is its resistance to both heat and chemicals. Laboratories often employ it in areas where other materials will not stand up. This material is similar to that used in solid kitchen cook tops. 

The ESR measurements were made at RT or 77 K on a Varian E-9 spectrometer (X-band), equipped with an on-line computer for data analysis. Spin-Hamiltonian parameters (g and A values) were obtained from calculated spectra using the program SIM14 A [26]. The absolute concentration of the paramagnetic species was determined from the integrated area of the spectra. Values of g were determined using as reference the sharp peak at g = 2.0008 of the E i center (marked with an asterisk in Fig. 3) the center was formed by UV irradiation of the silica dewar used as sample holder. 

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