By Juan J. Novoa, Manuel F. Ruiz López
This quantity collects study findings awarded on the eighth version of the digital constitution: rules 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 extraordinary papers at the moment are to be had in a hardcover print layout, in addition to a unique digital version. This quantity presents helpful content material for all researchers in theoretical chemistry, and may particularly profit these learn teams and libraries with restricted entry to the journal.
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Extra info for 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts
1007/s00214-012-1329-1 REGULAR ARTICLE Electronic structure studies of diradicals derived from Closo-Carboranes Josep M. Oliva • Diego R. Alcoba • Luis Lain Alicia Torre • Received: 27 September 2012 / Accepted: 29 December 2012 / Published online: 22 January 2013 Ó Springer-Verlag Berlin Heidelberg 2013 Abstract Electronic structure computations have been performed on diradical systems composed of two carborane radicals CB11H12Á connected through acetylene, ethylene and ethane bridge units, leading, respectively, to a linear and two trans structures.
U-3 for the C=S, C=O, C–SH, and C–OH bonds, respectively. 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.
Due to the dimeric structure of these species, their absorption spectrum can be divided in two regions, Considering that a large change in the geometry of the hydrogen-bonded linker upon excitation might seriously affect the efﬁciency of the photovoltaic device, hindering the formation of the CT complex, we have optimized the 123 24 Reprinted from the journal Theor Chem Acc (2013) 132:1338 Fig. 5 a Simulated absorption spectra based on MS-CASPT2 vertical excitation energies and oscillator strengths for HCOOH–HCOOH (purple line), HCOSH–HCOOH (orange line), HCSOH– HCOOH (black line) (ref.
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts by Juan J. Novoa, Manuel F. Ruiz López