8th Congress on Electronic Structure: Principles and by Juan J. Novoa, Manuel F. Ruiz López

By Juan J. Novoa, Manuel F. Ruiz López

This quantity collects study findings awarded on the eighth variation of the digital constitution: ideas and purposes (ESPA-2012) foreign convention, held in Barcelona, Spain on June 26-29, 2012. The contributions disguise learn paintings on equipment and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technological know-how. initially released within the magazine Theoretical Chemistry money owed, those remarkable papers at the moment are on hand in a hardcover print structure, in addition to a different digital version. This quantity offers precious content material for all researchers in theoretical chemistry, and should specially gain these examine teams and libraries with constrained entry to the journal.

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Given the negligible spin density in the ethane bridge diradical, a unique orientation, coinciding with the one from Fig. 1c is displayed in Fig. 2c. In Table 2 we display the energies, the expectation D E values b S 2 and the coupling constants JAB computed with Reprinted from the journal 4 Concluding remarks and perspectives In this work, we have presented a detailed electronic structure analysis of three diradicals derived from the connection of two icosahedral carborane radicals CB11H12Á through the cage carbon atom with acetylene, ethylene and ethane bridge units.

1, in order to know how the unpaired electrons couple to each other in these three structures, that is, when the A 23] D 2 E X XD E b b SA Á b SB S ¼ A ð5Þ B D The one-center local spin 2 b SA E allows one to determine the spin state of an atom or group of atoms in a molecule or cluster, while the spin correlation between fragments A and D E b B . This bA Á S B is described by the expectation value S value provides an important tool for linking experimental results interpreted in terms of the Heisenberg spin Hamiltonian to quantum chemical calculations, as mentioned above.

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