989 resultados para Ab
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Hay un ejemplar encuadernado con: Furs, capitols, prouisions e actes de Cort (XVI/6).
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Tin disulfide SnS2 was recently proposed as a high efficiency solar cell precursor [1]. The aim of this work is a deep study of the structural disposition of the most important polytipes of this layered material, not only describing the electronic correlation but also the interatomic Van der Waals interactions that is present between the layers. The two recent implementations to take Van der Waals interactions into account in the VASP code are the self-consistent Dion et al. [2] functional optimized for solids by Michaelides et al [3] and the Grimme [4] dispersion correction that is applied after each autoconsistent PBE electronic calculation. In this work these two methods are compared with DFT PBE functional. The results we will presented at this Conference, demonstrates the enhancement of the geometric parameters by the use of the Van der Waals interactions in agreement with the experimental values.
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Sign. : []8, B-H8, I4
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Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3, and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm−1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm−1 (C–CH3) and 413.1 cm−1 (O–CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm−1 (C–CH3), 136.1 cm−1 (O–CH3), and 175.8 cm−1 (C–O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data.
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Contiene: pequeña biografía del rey Jaime I y una Real Carta sobre Real patrimonio de 1696
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Colofón en h. 65
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Hay un ejemplar encuadernado con: Descripcion del muelle que la... ciudad de Valencia ha mandado fabricar en su playa... (XVII/40).
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Texto en castellano
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Hay un ejemplar encuadernado con: Real Pragmática ab la qual la magestat del Rey Don Felip ... prohibix tot genero de pedrenyals de qualseuol llargaria que sien, y los arcabuços de mecha menors de tres palms y mig de alna de Valencia. (XVI/461).
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Sign.: A4
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Texto fechado en 1733