Search results for "Energy minimization"
showing 8 items of 38 documents
A theoretical determination of the electronic spectrum of formaldehyde
1995
The electronically excited states of formaldehyde are examined by means of multiconfigurational second-order perturbation (CASPT2) theory with extended ANO-type basis sets. The calculations comprised five valence excited states plus all singlet 3s, 3p, and 3d members of the Rydberg series converging on the first ionization. The computed vertical excitation energies were found to be within 0.2 eV of the available experimental energies. Full geometry optimization has been performed for five valence excited states. Assuming a planar geometry, the “0-0” transition for the valence1A1(π → π*) state is calculated to appear near 7.9 eV, close to the (n y → 3p) region. This state is, however, not pl…
Riemannian metric of the averaged energy minimization problem in orbital transfer with low thrust
2007
Abstract This article deals with the optimal transfer of a satellite between Keplerian orbits using low propulsion and is based on preliminary results of Epenoy et al. (1997) where the optimal trajectories of the energy minimization problem are approximated using averaging techniques. The averaged Hamiltonian system is explicitly computed. It is related to a Riemannian problem whose distance is an approximation of the value function. The extremal curves are analyzed, proving that the system remains integrable in the coplanar case. It is also checked that the metric associated with coplanar transfers towards a circular orbit is flat. Smoothness of small Riemannian spheres ensures global opti…
Optimality results in orbit transfer
2007
Abstract The objective of this Note is to present optimality results in orbital transfer. Averaging of the energy minimization problem is considered, and properties of the associated Riemannian metric are discussed. To cite this article: B. Bonnard, J.-B. Caillau, C. R. Acad. Sci. Paris, Ser. I 345 (2007).
Energy minimization of single input orbit transfer by averaging and continuation
2006
AbstractThis article deals with the transfer between Keplerian coplanar orbits using low propulsion. We focus on the energy minimization problem and compute the averaged system, proving integrability and relating the corresponding trajectories to a three-dimensional Riemannian problem that is analyzed in details. The geodesics provide approximations of the extremals of the energy minimization problem and can be used in order to evaluate the optimal trajectories of the time optimal and the minimization of the consumption problems with continuation methods. In particular, minimizing trajectories for transfer towards the geostationary orbit can be approximated in suitable coordinates by straig…
Ethanedithiol diacetate
2001
Ethane-1,2-diyl S,S′-bis(thioacetate), H3CC(O)SCH2CH2SC(O)CH3 or C6H10O2S2, forms centrosymmetric molecules in the solid state and the molecular structure determined by X-ray crystallography is in good agreement with that obtained by density functional geometry optimization. The planarity of the O=C—S—C fragment, which is also found in structures of other thioacetates, is attributed to a strong np(S)–π*(C—O) orbital interaction.
ChemInform Abstract: A Theoretical Determination of the Dissociation Energy of the Nitric Oxide Dimer.
2010
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…
A second solvatomorph of poly[[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium] : crystal structure, Hirshfeld su…
2021
The title compound, poly[triaquabis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium], [K4Ni2(C7H6N4O7)2(H2O)3] n , is a second solvatomorph of poly[(μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)nickel(II)dipotassium] reported previously [Plutenko et al. (2021). Acta Cryst. E77, 298–304]. The asymmetric unit of the title compound includes two structurally independent complex anions [Ni(C7H6N4O7)]2−, which exhibit an L-shaped geometry and consist of two almost flat fragments perpendicular to one another: the 1,3,5-oxadiazinane fragment and the fragment including other atoms of the anion. The central Ni atom is in a square-planar N2O2 co…
Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Sub…
2020
Made available in DSpace on 2020-12-12T01:33:30Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-01-01 A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identif…