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An Instrument for the Photometering of the New X-Ray Lines by Duane W.

By Duane W.

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In organic, biochemical and pharmaceutical synthesis and in analytical chemistry, important advances in this domain are related to the use of solvents that can be valid alternatives to hazardous organic solvents. In the last decades, a large emphasis has been given to the use of carbon dioxide under supercritical conditions, since the mild temperature and pressure conditions of the fluid can easily be controlled to improve its capacity to solubilize small organic compounds. On the other hand, the solubility of larger molecules and of polar compounds in this medium is generally very low.

These results are useful in providing the trends which should be expected in the geometry changes upon excitation. It is important, however, not to forget the well-known poor performance of CASSCF for the description of hydrogen-bonded structures. Hence, the CASSCF geometries and electron densities of Figs. 3 and 4 are only qualitatively interesting. A quantitatively meaningful description requires a method capable of accurately characterizing excited states and at the same time including dynamic correlation.

As shown in Table 2, the ground state in all three diradicals always corresponds to the estimated singlet state, although the triplet state lies very close in energy with J’s in the order (in absolute value): J(ethylene) ) J(acetylene) [ J(ethane). The ethylene bridge (Fig. 1b) thus provides a ‘‘strong’’ interaction between the unpaired electrons in the isolated carborane cage radicals CB11H12Á, which agrees with the local spin values above described for this compound. In the case of the ethane bridge (Fig.

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