1,720,987 research outputs found
Graichen Gisela, Gründer Horst : Deutsche Kolonien. Traum und Trauma. [Les colonies allemandes. Rêve et traumatisme]
No full textSebald Peter. Graichen Gisela, Gründer Horst : Deutsche Kolonien. Traum und Trauma. [Les colonies allemandes. Rêve et traumatisme] . In: Outre-mers, tome 96, n°362-363, 1er semestre 2009. L'Atlantique Français. pp. 291-293
Variational rovibrational calculations for tetra atomic linear molecules using Watson’s isomorphic Hamiltonian: II. The B11244 story retold
No full textHigh-level theoretical rovibrational spectroscopy of HCS+ isotopologues
No full textIn this work the rovibrational spectrum of the HCS+ molecular cation is revisited through high-level electronic structure and variational rovibrational calculations. A local potential energy function is built from explicitly correlated coupled-cluster results, incorporating corrections for core-valence, scalar relativistic and higher-order excitation effects. The computed spectroscopic parameters, based on variational calculations with Watson's isomorphic Hamiltonian for linear molecules lead to a nearly perfect agreement with experimentally reported values (Rosenbaum et al., 1989). Furthermore, the documented Fermi resonance within the (0, 0 degrees,1)/(0, 2 degrees, 0) and (1, 0 degrees,1)/(1, 2 degrees, 0) pairs of states is clarified. Based on a newly developed electric dipole moment function transition dipole moments of fundamental transitions are predicted for the most important isotopologues. (C) 2016 Elsevier Inc. All rights reserved
Graichen Gisela, Gründe Horst, Deutsche Kolonien. Traum und Trauma.
No full textSebald Peter. Graichen Gisela, Gründe Horst, Deutsche Kolonien. Traum und Trauma. . In: Outre-mers, tome 97, n°366-367, 1er semestre 2010. Images et pouvoirs dans le Pacifique, sous la direction de Viviane Fayaud et Jean-Marc Regnault . pp. 356-359
VARIATIONAL ROVIBRATIONAL CALCULATION FOR LINEAR TETRAATOMIC MOLECULES: II. THE B11244 STORY RETOLD
No full textHigh-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C3 molecule
No full textAn accurate local (near-equilibrium) potential energy surface (PES) is reported for the C-3 molecule in its electronic ground state ((X) over tilde (1)Sigma(+)(g)). Special care has been taken in the convergence of the potential relative to high-order correlation effects, core-valence correlation, basis set size, and scalar relativity. Based on the aforementioned PES, several rovibrational states of all C-12 and C-13 substituted isotopologues have been investigated, and spectroscopic parameters based on term energies up to J = 30 have been calculated. Available experimental vibrational term energies are reproduced to better than 1 cm(-1) and rotational constants show relative errors of not more than 0.01%. The equilibrium bond length has been determined in a mixed experimental/theoretical approach to be 1.294 07(10) A in excellent agreement with the ab initio composite value of 1.293 97 A. Theoretical band intensities based on a newly developed electric dipole moment function also suggest that the infrared active (1,1(1),0) (0,0(0),0) combination band might be observable by high-resolution spectroscopy. (C) 2016 AIP Publishing LLC
Jones Adam, Sebald Peter (eds.), An African Family Archive. The Lawsons of Little PopolAneho (Togo) : 1841-1938
No full textRivallain Josette. Jones Adam, Sebald Peter (eds.), An African Family Archive. The Lawsons of Little PopolAneho (Togo) : 1841-1938. In: Outre-mers, tome 93, n°352-353, 2e semestre 2006. savoirs autochtones XIXe-XXe siècles, sous la direction de Sophie Dulucq et Colette Zytnicki. pp. 363-364
Rovibrational states of ClHCl- isotopologues up to high J: a joint theoretical and spectroscopic investigation
No full textExplicitly correlated coupled cluster theory at the CCSD(T )-F12b level (T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys., 2007, 127, 221106) and two precise spectroscopic parameters (K. Kawaguchi, J. Chem. Phys., 1988, 88, 4186) were used to construct an accurate near-equilibrium analytical potential energy function (PEF) for the highly anharmonic centrosymmetric hydrogen-bonded complex ClHCl- (R-e = 3.1153 angstrom). From variational calculations with that PEF, a large number of rovibrational energies of different isotopologues up to high values of the rotational quantum number J was obtained. Theory helped with the assignment of lines observed by IR diode laser spectroscopy in the nu(1) + nu(3) combination band of (ClHCl-)-Cl-35-Cl-35 and (ClHCl-)-Cl-37-Cl-35 and enabled us to elucidate rather subtle patterns of rovibrational interactions. Furthermore, transition dipole moments were predicted and analysed as well as unusual isotopic effects
Rovibrational States of N-3(-) and CO2 Up to High J: A Theoretical Study Beyond fc-CCSD(T)
No full textAn accurate near-equilibrium potential energy surface (PES) has been constructed for the azide ion (N-3(-)) on the basis of coupled cluster calculations up to CCSDTQ (Kallay, M.; Surjan, P. R. J. Chem. Phys. 2001, 115, 2945.), with contributions from inner-shell correlation and special relativity being taken into account as well. A larger number of rovibrational states has been investigated by variational calculations with Watson's isomorphic Hamiltonian for linear molecules. Analogous calculations for CO2 demonstrate the high quality of this type of calculations. The G(v) values of the symmetric stretching and bending vibration of N-14(3)- are predicted to be v(1) = 1307.9 cm(-1) and v(2) = 629.3 cm(-1), with an uncertainty of ca. 1 cm(-1). Fermi resonance is less pronounced for the lower polyads of N-14(3)- compared with (CO2)-C-12-O-16 but is as strong as in CO2 for the lowest diad of isotopologue 15-14-15. The band origin of the antisymmetric stretching vibration of N-14(3)- is calculated to be v(3) = 1986.4 cm(-1), only 0.1 cm(-1) lower than the experimental value. The corresponding vibrational transition dipole moment is predicted to be as large as mu = 0.476 D, 46% higher than calculated for CO2. The perturbed combination tone (01(1)1), which was accessible through diode laser IR spectroscopy, undergoes anharmonic interaction with at least two other vibrational states
Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC+
No full textAn accurate near-equilibrium potential energy surface (PES) for CNC+ is constructed based on a high-level composite ab initio method. By combining explicitly correlated all-electron CCSD(T)-F12b with scalar relativistic effects and higher order correlation up to coupled cluster theory with singles, doubles, triples and quadruples (CCSDTQ) we achieve convergence in the wavenumbers of the fundamentals to ca. 1 cm(-1). Rovibrational energies are calculated in a variational approach and vibrational term energies and rotational constants are in excellent agreement with available experimental data. Accurate values for centrifugal distortion constants of CNC+ in different vibrational states are predicted. Especially the centrifugal distortion constants in the vibrational ground state of D-0 = 0.563 center dot 10(-6) cm(-1) and H-0 = 0.188 center dot 10(-10) cm(-1) should be superior to experimentally derived values. Reassignments of some experimentally observed transitions are suggested based on a comparison of experimental and calculated term differences. The bending part of the PES appears to be almost quartic and the band origin of the bending vibration is predicted at 94.2 cm(-1). Absolute line intensities are calculated for various transitions in CNC+. For the bending vibration, an intensity is predicted that is three orders of magnitude smaller than for the antisymmetric stretching vibration
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