By Ana Carla Peixoto Bitencourt (auth.), Beniamino Murgante, Sanjay Misra, Maurizio Carlini, Carmelo M. Torre, Hong-Quang Nguyen, David Taniar, Bernady O. Apduhan, Osvaldo Gervasi (eds.)
The five-volume set LNCS 7971-7975 constitutes the refereed complaints of the thirteenth overseas convention on Computational technology and Its functions, ICCSA 2013, held in Ho Chi Minh urban, Vietnam, in June 2013.
Apart from the overall song, ICCSA 2013 additionally contain 33 unique periods and workshops, in a variety of components of computational sciences, starting from computational technology applied sciences, to precise parts of computational sciences, corresponding to special effects and digital truth. There are forty six papers from the final music, and 202 in specific periods and workshops.
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Extra info for Computational Science and Its Applications – ICCSA 2013: 13th International Conference, Ho Chi Minh City, Vietnam, June 24-27, 2013, Proceedings, Part II
1). The code required additional modiﬁcations for the selection of the trajectory initial conditions. The initial conditions of the batches of trajectories run for the study reported here were, in fact, selected as follows: the collision energy E was given a ﬁxed value; the initial rotational angular momenta of the two molecules were selected through a random sampling of the Boltzmann distribution corresponding to the rotational temperature Trot (that for our calculations was set equal to the translational one, as usually done for this type of massive computational campaigns); the initial vibrational states of the two molecules were deﬁned by choosing two triples of integer numbers (one for each molecule) corresponding to the va(b)1 , va(b)2 , va(b)3 quantum numbers.
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Mol. Struct. q=node/48 Abstract. In this paper we illustrate an approach to the study of the molecular collision dynamics, suited for massive calculations of vibrational state-speciﬁc collision cross sections and rate constants of elementary gas phase processes involving carbon oxides. These data are used in the theoretical modeling of the Earth and planetary atmospheres and of non-equilibrium reactive gas ﬂows containing the CO2 and CO molecules. The approach is based on classical trajectory simulations of the collision dynamics and on the bond-bond semi-empirical description of the intermolecular interaction potential, that allows the formulation of full dimension potential energy surfaces (the main input of simulations) for small and medium size systems.