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Author:José Zúñiga , Adolfo Bastida , Alberto Requena
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2017, Vol.55 (10), pp.1964-1984Springer
Abstract:Normal coordinates can be defined as orthogonal linear combinations of coordinates that remove the second order couplings in coupled harmonic oscillator systems. In this paper we go further and explore the possibility of using linear although non-orthogonal coordinate transformat...
Author:Adolfo Bastida , Miguel Angel Soler ...
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2011, Vol.128 (4-6), pp.769-782Springer
Abstract:Abstract(#br)Intramolecular vibrational dynamics of polyatomic molecules in solution can be addressed through normal mode analysis based on either equilibrium normal modes (ENMs) or instantaneous normal modes (INMs). While the former offers a straightforward way of examining expe...
Author:Adolfo Bastida , Miguel Angel Soler ...
Data Source:[J].Chemical Physics(IF 1.957), 2008, Vol.358 (1), pp.57-60Elsevier
Abstract:Abstract(#br)A parabolic interpolation function of time is proposed to evaluate the non-adiabatic coupling matrix elements and the adiabatic energies at intermediate times within the classical time integration interval in hybrid quantum/classical simulations. The accuracy and the...
Author:Adolfo Bastida , Florent Xavier Gadea
Data Source:[J].Chemical Physics(IF 1.957), 1996, Vol.209 (2), pp.291-298Elsevier
Abstract:Abstract(#br)An approach for the simulation of the Ar 3 + spectrum in a large energy range based on DIM and Molecular Dynamics is developed and validated performing severe comparisons to the existing accurate calculations and experimental results. The use of the method is facilit...
Author:Adolfo Bastida , Nadine Halberstadt ...
Data Source:[J].Chemical Physics Letters(IF 2.145), 1996, Vol.249 (1), pp.1-6Elsevier
Abstract:Abstract(#br)The dynamics of cluster ions following electron impact ionization of Ar n , n = 3, 4, have been modelled theoretically and the calculated fragmentation probabilities compared with recent measurements using scattering deflection techniques. The calculations have been ...
Author:Adolfo Bastida , Carlos Cruz ...
Data Source:[J].Chemical Physics Letters(IF 2.145), 2005, Vol.417 (1), pp.53-57Elsevier
Abstract:Abstract(#br)A modification of the hybrid quantum/classical mean-field or Ehrenfest method is proposed which allows us to reproduce the Boltzmann quantum state populations when simulating the vibrational energy transfer between quantum systems and classical thermal baths. The mod...
Author:Adolfo Bastida , Mercedes Alacid
Data Source:[J].Chemical Physics Letters(IF 2.145), 1999, Vol.313 (3), pp.670-678Elsevier
Abstract:Abstract(#br)Global potential energy surfaces for the ground electronic states of the CO 2 and CS 2 molecules are determined. We use the many-body single-value surfaces previously constructed by Murrell and Guo (J. Chem. Soc. Faraday Trans. 2 (1987) 83, 683) and refine their para...
Author:Adolfo Bastida , Francisco J. Carvajal
Data Source:[J].Journal of Molecular Spectroscopy(IF 1.67), 1999, Vol.195 (1), pp.137-146Elsevier
Abstract:Abstract(#br)A potential energy surface for CO 2 is determined from experimental data using generalized internal vibrational coordinates. These coordinates are defined as two arbitrary distances and the angle between them and depend on two external parameters, which can be p...
Author:José Zúñiga , Adolfo Bastida , Alberto Requena
Data Source:[J].Journal of Molecular Spectroscopy(IF 1.67), 2003, Vol.217 (1), pp.43-58Elsevier
Abstract:Abstract(#br)Theoretical values of vibrational frequencies and rotational constants for all the isotopomers of nitrous oxide are reported. The calculations are carried out variationally using an empirical Morse-cosine potential energy surface previously determined for N 2 O, and ...
Author:Adolfo Bastida , Mercedes Alacid
Data Source:[J].Chemical Physics Letters(IF 2.145), 1998, Vol.298 (1), pp.36-42Elsevier
Abstract:Abstract(#br)The use of generalized internal vibrational coordinates to describe vibrational motions in symmetrical linear triatomic molecules is considered. These coordinates are defined as the magnitudes of two generalized internal vectors and the angle formed between them, and...

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