setembro 2019 vol. 6 num. 1 - X Encontro Científico de Física Aplicada

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Theoretical study of the vibrational excitation of SO(B 3Σ −) molecules by collisions with Ar atoms

Theoretical study of the vibrational excitation of SO(B 3Σ −) molecules by collisions with Ar atoms

Silva, Ramon S. da; Ballester, Maikel Y.;

Artigo completo:

The methodology of quasi-classical trajectories (QCT) is used to investigate howoccurs the energy transfer (ET) processes in collisions involving SO(B3Σ−) moleculesand Ar(1S) atoms. Particularly, transfers of the type translation-to-vibration (T-V)are the main focus of this work. In order to achieve this goal, a new potential energy surface (PES) was developed based on the pairwise addition. Such methodology has been widely used within the double many-body expansion (DMBE). Topological features of PES for the the triatomic system are discussed. Our results fromthe molecular dynamics, point out that T-V excitation processes present a barriertype behavior. This suggests that, in this case, repulsive interactions between sulfurmonoxide and argon atom play a key role. 

Artigo completo:

The methodology of quasi-classical trajectories (QCT) is used to investigate howoccurs the energy transfer (ET) processes in collisions involving SO(B3Σ−) moleculesand Ar(1S) atoms. Particularly, transfers of the type translation-to-vibration (T-V)are the main focus of this work. In order to achieve this goal, a new potential energy surface (PES) was developed based on the pairwise addition. Such methodology has been widely used within the double many-body expansion (DMBE). Topological features of PES for the the triatomic system are discussed. Our results fromthe molecular dynamics, point out that T-V excitation processes present a barriertype behavior. This suggests that, in this case, repulsive interactions between sulfurmonoxide and argon atom play a key role. 

Palavras-chave: -,

Palavras-chave: -,

DOI: 10.5151/ecfa2019-18

Referências bibliográficas
  • [1] AQUILANTI, V. et al., J. Phys.
  • [2] Chem. A, v. 101, p. 6523-6527,
  • [3] 1997.
  • [4] [2] LIQUE, F. et al., J. Chem. Phys., v.
  • [5] 126, p. 164312, 2007.
  • [6] [3] HATANO, T. et al., J. Phys. Chem.
  • [7] A, v. 111, p. 1200-1206, 200
  • [8] [4] DA SILVA, R.S. and BALLESTER,
  • [9] M. Y., J. Chem. Phys., v. 149,
  • [10] 144309, 2018.
  • [11] [5] YAMASAKI, K. et al., J. Phys.
  • [12] Chem. A, v. 107, p. 2442-2447,
  • [13] 2003.
  • [14] [6] SMITH, J.M. et al., J. Am. Chem.
  • [15] Soc., v. 136, p. 1682-1685, 2014.
  • [16] [7] VARANDAS, A.J.C. Adv. Chem.
  • [17] Phys, v. 74, p. 255-338, 1988.
  • [18] VARANDAS, A.J.C; DA SILVA,
  • [19] J.D., J. Chem. Soc., Faraday Trans.,
  • [20] v. 88, p. 941-954, 1992.
  • [21] [8] MARQUES, J.M.C. et al., J. Phys.
  • [22] Chem., v. 100, p. 17513-17522,
  • [23] 1996.
  • [24] [9] KILJUNEN, T. et al., J. Chem.
  • [25] Phys., v. 112, p. 7475-7483, 2000.
  • [26] [10] DUNNING JR, T.H. et al., J. Chem.
  • [27] Phys., v. 114, p. 9244-9253, 2001.
  • [28] [11] WERNER, H-J, et al. MOLPRO
  • [29] (2012), a package of ab initio programs.
  • [30] See http://www. molpro. net
  • [31] [12] HASE, W.L. et al., QCPEBull.16,
  • [32] 43 (1996)
  • [33] [13] DA SILVA, R.S.; GARRIDO, J.D.;
  • [34] BALLESTER, M.Y., J. Chem.
  • [35] Phys., v. 147, p. 084308, 2017.
  • [36] [14] YU, L.; BIAN, W.J., Comput.
  • [37] Chem., v. 32, p. 1577-1588, 2011
  • [38] and references therein.
  • [39] [15] LARA, M. et al., Phys. Chem.
  • [40] Chem. Phys., v. 19, p. 28555-28571,
  • [41] 2017.
Como citar:

Silva, Ramon S. da; Ballester, Maikel Y.; "Theoretical study of the vibrational excitation of SO(B 3Σ −) molecules by collisions with Ar atoms", p. 80-84 . In: Anais do X Encontro Científico de Física Aplicada. São Paulo: Blucher, 2019.
ISSN 2358-2359, DOI 10.5151/ecfa2019-18

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