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 learn findings provided 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 hide examine paintings on tools and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technological know-how. initially released within the magazine Theoretical Chemistry bills, those impressive papers at the moment are on hand in a hardcover print structure, in addition to a unique digital variation. This quantity presents worthwhile content material for all researchers in theoretical chemistry, and may in particular gain these examine teams and libraries with restricted entry to the journal.

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2a, b), two projections of the spin density are represented—with a rotation of 90° degrees of the top respect to the bottom one, with the rotation around the axis joining the two carbon atoms of the carborane cage—since there is a noticeable contribution from the bridge units to the total spin density, and a different orientation of the molecule is needed in order to highlight the topological differences of the spin density between the acetylene (Fig. 2a) and ethylene (Fig. 2b) bridge units. One could find a topological similarity between the density of a p/p* molecular orbital and the modulus of the high-spin/spin-projected spin density of the ethylene moiety in Fig.

The ethane bridge diradical is practically degenerate, with an energy gap below 1 meV. The acetylene bridge diradical shows a certain coupling between the carborane units, with an energy gap of 4 meV, and the case of ethylene bridge has a higher electron coupling up to 80 meV. These results in terms of energy are consistent with the conclusions arising from the spin population analysis. The local spin values found correspond to the presence of two well-localized electrons in the hs state of each of these compounds, but the analysis for the sp state points out two electrons welllocalized (noninteracting) in the case of the ethane bridge, slightly delocalized in the case of acetylene bridge and more delocalized in the ethylene bridge one.

One can then show that 123 A • All computations in this work have been carried out at the (U)B3LYP/6-31 ? G(d) level of theory with the suite of programs Gaussian [20]. Geometry optimizations have been performed for the triplet states and spin-projected states, corresponding all structures to energy minima. The spin-projected method for two electrons was developed in Ref. [21], which reports a spin-unrestricted wave function, Wunr,S, with both singlet and triplet components: a2 þ b2 ¼ 1: B (b) 2 Methodology Wunr;S ¼ a Á WS þ b Á WT ; • • 28 Reprinted from the journal Theor Chem Acc (2013) 132:1329 corresponding Heisenberg coupling constants, which may be related directly to a singlet–triplet energy difference for ˆ a two-electron system.

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