Publication: The electron-furfural scattering dynamics for 63 energetically open electronic states
Loading...
Official URL
Full text at PDC
Publication Date
2016-03-28
Advisors (or tutors)
Editors
Journal Title
Journal ISSN
Volume Title
Publisher
American Institute of Physics
Abstract
We report on integral-, momentum transfer-and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N-open) at either the static-exchange (N-open ch-SE) or the static-exchange-plus-polarisation (N-open ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections. (C) 2016 AIP Publishing LLC.
Description
© 2016 AIP Publishing LLC.
This work was supported by the Brazilian, Australian, and Spanish governmental funding agencies (CNPq, CAPES, and ARC). R.F.d.C., M.C.A.L., M.H.F.B., M.T.d.N.V., and M.A.P.L. acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). M.T.d.N.V. acknowledges support from Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP). D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Researcher Award. M.J.B. thanks the ARC for some financial support and also thanks CNPq for his "Special Visiting Professor" award at the Federal University of Juiz de Fora. G.G. thanks the Spanish Ministerio de Economia y Competitividad under Project No. FIS2012-31230 and the European Union COST Action No. CM1301 for funding. Computational support from CCJDR-IFGW-UNICAMP, where the present SMCPP calculations were performed, is also acknowledged.
UCM subjects
Unesco subjects
Keywords
Citation
1. Virtual Biorefinery: An Optimization Strategy for Renewable Carbon Valorization, edited byA. Bonomi, O. Cavalett, M. P. da Cunha, and M. A. P. Lima (Springer International Publishing, Switzerland, 2016).
2. J. W. Tester, E. M. Drake, M. J. Driscoll, M. W. Golay, and W. A. Peters, Sustainable Energy: Choosing Among Options, 2nd ed. (The MIT Press, Cambridge, MA, 2012).
3. E. M. de Oliveira, S. d’A. Sanchez, M. H. F. Bettega, A. P. P. Natalense, M. A. P. Lima, M. T. do, and N. Varella, Phys. Rev. A 86, 020701(R) (2012).http://dx.doi.org/10.1103/PhysRevA.86.020701
4. E. M. de Oliveira, R. F. da Costa, S. d’A. Sanchez, A. P. P. Natalense, M. H. F. Bettega, M. A. P. Lima, M. T. do, and N. Varella, Phys. Chem. Chem. Phys. 15, 1682 (2013).http://dx.doi.org/10.1039/C2CP43375C
5. J. Amorim, C. Oliveira, J. A. Souza-Corrêa, and M. A. Ridenti, Plasma Processes Polym. 10, 670 (2013).http://dx.doi.org/10.1002/ppap.201200158
6. M. A. Ridenti, J. Amorim, M. J. Brunger, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, and M. A. P. Lima, “Electron scattering by biomass molecular fragments: Useful data for plasma applications?,” Plasma Sources Sci. Technol. (submitted).
7. D. B. Jones, G. B. da Silva, R. F. C. Neves, H. V. Duque, L. Chiari, E. M. de Oliveira, M. C. A. Lopes, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, M. A. P. Lima, and M. J. Brunger, J. Chem. Phys. 141, 074314 (2014).http://dx.doi.org/10.1063/1.4893116
8. R. F. da Costa, E. M. de Oliveira, M. H. F. Bettega, M. T. do N. Varella, D. B. Jones, M. J. Brunger, F. Blanco, R. Colmenares, P. Limão-Vieira, G. García, and M. A. P. Lima, J. Chem. Phys. 142, 104304 (2015).http://dx.doi.org/10.1063/1.4913824
9. R. F. C. Neves, D. B. Jones, M. C. A. Lopes, K. L. Nixon, G. B. da Silva, H. V. Duque, E. M. de Oliveira, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, M. A. P. Lima, K. Ratnavelu, G. García, and M. J. Brunger, J. Chem. Phys. 142, 104305 (2015).http://dx.doi.org/10.1063/1.4913825
10. R. F. C. Neves, D. B. Jones, M. C. A. Lopes, K. L. Nixon, E. M. de Oliveira, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, M. A. P. Lima, G. B. da Silva, and M. J. Brunger, J. Chem. Phys. 142, 194302 (2015).http://dx.doi.org/10.1063/1.4921038
11. F. Ferreira da Silva, E. Lange, P. Limão-Vieira, N. C. Jones, S. V. Hoffmann, M.-J. Hubin-Franskin, J. Delwiche, M. J. Brunger, R. F. C. Neves, M. C. A. Lopes, E. M. de Oliveira, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, F. Blanco, G. García, M. A. P. Lima, and D. B. Jones, J. Chem. Phys. 143, 144308 (2015).http://dx.doi.org/10.1063/1.4932603
12. D. B. Jones, R. F. C. Neves, M. C. A. Lopes, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, M. A. P. Lima, G. García, F. Blanco, and M. J. Brunger, J. Chem. Phys. 143, 224304 (2015).http://dx.doi.org/10.1063/1.4936631
13. R. A. Motiyenko, E. A. Alekseev, S. F. Dyubko, and F. J. Lovas, J. Mol. Spectrosc. 240, 93 (2006).http://dx.doi.org/10.1016/j.jms.2006.09.003
14. B. M. Bode and M. S. Gordon, J. Mol. Graphics Modell. 16, 133 (1998).http://dx.doi.org/10.1016/S1093-3263(99)00002-9
15. M. A. Khakoo, J. Muse, K. Ralphs, R. F. da Costa, M. H. F. Bettega, and M. A. P. Lima, Phys. Rev. A 81, 062716 (2010).http://dx.doi.org/10.1103/PhysRevA.81.062716
16. K. Takatsuka and V. McKoy, Phys. Rev. A 24, 2473 (1981)http://dx.doi.org/10.1103/PhysRevA.24.2473; K. Takatsuka and V. McKoy, Phys. Rev. A 30, 1734 (1984).http://dx.doi.org/10.1103/PhysRevA.30.1734
17. J. S. dos Santos, R. F. da Costa, and M. T. do N. Varella, J. Chem. Phys. 136, 084307 (2012).http://dx.doi.org/10.1063/1.3687345
18. M. H. F. Bettega, L. G. Ferreira, and M. A. P. Lima, Phys. Rev. A 47, 1111 (1993).http://dx.doi.org/10.1103/PhysRevA.47.1111
19. R. F. da Costa, F. J. da Paixão, and M. A. P. Lima, J. Phys. B 37, L129 (2004).http://dx.doi.org/10.1088/0953-4075/37/6/L03
20. R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, and M. A. P. Lima, Eur. Phys. J. D 69, 159 (2015).http://dx.doi.org/10.1140/epjd/e2015-60192-6
21. M. A. P. Lima, T. L. Gibson, K. Takatsuka, and V. McKoy, Phys. Rev. A 30, 1741 (1984).http://dx.doi.org/10.1103/PhysRevA.30.1741
22. Y.-K. Kim and M. E. Rudd, Phys. Rev. A 50, 3954 (1994).http://dx.doi.org/10.1103/PhysRevA.50.3954
23. Y.-K. Kim, W. Hwang, N. M. Weinberger, M. A. Ali, and M. E. Rudd, J. Chem. Phys. 106, 1026 (1997)http://dx.doi.org/10.1063/1.473186; M. A. Ali, Y. K. Kim, W. Hwang, N. M. Weinberger, and M. E. Rudd, J. Chem. Phys. 106, 9602 (1997)http://dx.doi.org/10.1063/1.473842; H. Nishimura, W. M. Huo, M. A. Ali, and Y.-K. Kim, J. Chem. Phys. 110, 3811 (1999).http://dx.doi.org/10.1063/1.478270
24. H. Tanaka, M. J. Brunger, L. Campbell, H. Kato, M. Hoshino, and A. R. P. Rau, “Scaled plane-wave Born cross sections for atoms and molecules,” Rev. Mod. Phys. (in press).
25. M. C. Fuss, A. G. Sanz, F. Blanco, P. Limão-Vieira, M. J. Brunger, and G. García, Eur. Phys. J. D 68, 161 (2014).http://dx.doi.org/10.1140/epjd/e2014-40820-5
26. M. Hoshino, M. Horie, H. Kato, F. Blanco, G. García, P. Limão-Vieira, J. P. Sullivan, M. J. Brunger, and H. Tanaka, J. Chem. Phys. 138, 214305 (2013).http://dx.doi.org/10.1063/1.4807610
27. M. C. Fuss, A. G. Sanz, F. Blanco, J. C. Oller, P. Limão-Vieira, M. J. Brunger, and G. García, Phys. Rev. A 88, 042702 (2013).http://dx.doi.org/10.1103/PhysRevA.88.042702
28. A. G. Sanz, M. C. Fuss, F. Blanco, J. D. Gorfinkiel, D. Almeida, F. Ferreira da Silva, P. Limão-Vieira, M. J. Brunger, and G. García, J. Chem. Phys. 139, 184310 (2013).http://dx.doi.org/10.1063/1.4829771
29. H. Kato, A. Suga, M. Hoshino, F. Blanco, G. García, P. Limão-Vieira, M. J. Brunger, and H. Tanaka, J. Chem. Phys. 136, 134313 (2012).http://dx.doi.org/10.1063/1.3699040
30. H. Kato, K. Anzai, T. Ishihara, M. Hoshino, F. Blanco, G. García, P. Limão-Vieira, M. J. Brunger, S. J. Buckman, and H. Tanaka, J. Phys. B 45, 095204 (2012).http://dx.doi.org/10.1088/0953-4075/45/9/095204
31. M. E. Riley and D. G. Truhlar, J. Chem. Phys. 63, 2182 (1975).http://dx.doi.org/10.1063/1.431598
32. X. Z. Zhang, J. F. Sun, and Y. F. Liu, J. Phys. B 25, 1893 (1992).http://dx.doi.org/10.1088/0953-4075/25/8/021
33. G. Staszewska, D. W. Schwenke, D. Thirumalai, and D. G. Truhlar, Phys. Rev. A 28, 2740 (1983).http://dx.doi.org/10.1103/PhysRevA.28.2740
34. F. Blanco and G. García, Phys. Lett. A 330, 230 (2004).http://dx.doi.org/10.1016/j.physleta.2004.07.027
35. F. Blanco and G. García, J. Phys. B 42, 145203 (2009).http://dx.doi.org/10.1088/0953-4075/42/14/145203
36. A. Jain, J. Phys. B 21, 905 (1988).http://dx.doi.org/10.1088/0953-4075/21/5/018
37. J. R. Brunton, L. R. Hargreaves, S. J. Buckman, G. García, F. Blanco, O. Zatsarinny, K. Bartschat, and M. J. Brunger, Chem. Phys. Lett. 568-569, 55 (2013).http://dx.doi.org/10.1016/j.cplett.2013.03.023
38. J. R. Brunton, L. R. Hargreaves, T. M. Maddern, S. J. Buckman, G. García, F. Blanco, O. Zatsarinny, K. Bartschat, D. B. Jones, G. B. da Silva, and M. J. Brunger, J. Phys. B 46, 245203 (2013).http://dx.doi.org/10.1088/0953-4075/46/24/245203
39. P. Palihawadana, J. P. Sullivan, S. J. Buckman, Z. Mas̆ín, J. D. Gorfinkiel, F. Blanco, G. García, and M. J. Brunger, J. Chem. Phys. 139, 014308 (2013).http://dx.doi.org/10.1063/1.4812215
40. F. Blanco and G. García, Chem. Phys. Lett. 635, 321 (2015).http://dx.doi.org/10.1016/j.cplett.2015.06.066
41. R. J. Abraham and E. Bretschneider, in Internal Rotation in Molecules, edited byW. J. Orville-Thomas (Wiley, New York, 1974), pp. 481–584.
42. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).http://dx.doi.org/10.1002/jcc.540141112
43. CRC Handbook of Chemistry and Physics, 79th ed., edited by D. R. Lide (CRC, Boca Raton, USA, 1998).
44. D. B. Jones, E. Ali, K. L. Nixon, P. Limão-Vieira, M.-J. Hubin-Franskin, J. Delwiche, C. G. Ning, J. Colgan, A. J. Murray, D. H. Madison, and M. J. Brunger, J. Chem. Phys. 143, 184310 (2015).http://dx.doi.org/10.1063/1.4935444
45. J. de Urquijo, E. Basurto, A. M. Juárez, K. F. Ness, R. E. Robson, M. J. Brunger, and R. D. White, J. Chem. Phys. 141, 014308 (2014).http://dx.doi.org/10.1063/1.4885357
46. C. Winstead and V. McKoy, Phys. Rev. A 57, 3589 (1998).http://dx.doi.org/10.1103/PhysRevA.57.3589
47. C. W. BauschlicherJr., J. Chem. Phys. 72, 880 (1980).http://dx.doi.org/10.1063/1.439243
48. F. Kossoski, M. H. F. Bettega, and M. T. do N. Varella, J. Chem. Phys. 140, 024317 (2014).http://dx.doi.org/10.1063/1.4861589
49. S. W. Staley and J. T. Strnad, J. Phys. Chem. 98, 116 (1994).http://dx.doi.org/10.1021/j100052a020
50. C. Winstead and V. McKoy, Phys. Rev. Lett. 98, 113201 (2007).http://dx.doi.org/10.1103/PhysRevLett.98.113201
51. A. S. Barbosa, D. F. Pastega, and M. H. F. Bettega, Phys. Rev. A 88, 022705 (2013).http://dx.doi.org/10.1103/PhysRevA.88.022705
52. R. F. da Costa, M. H. F. Bettega, M. A. P. Lima, M. C. A. Lopes, L. R. Hargreaves, G. Serna, and M. A. Khakoo, Phys. Rev. A 85, 062706 (2012).http://dx.doi.org/10.1103/PhysRevA.85.062706
53. C. J. Colyer, V. Vizcaino, J. P. Sullivan, M. J. Brunger, and S. J. Buckman, New J. Phys. 9, 41 (2007).http://dx.doi.org/10.1088/1367-2630/9/2/041
54. M. Dampc, A. R. Milosavljević, I. Linert, B. P. Marinković, and M. Zubek, Phys. Rev. A 75, 042710 (2007).http://dx.doi.org/10.1103/PhysRevA.75.042710
55. M. Allan, J. Phys. B: At., Mol. Opt. Phys. 40, 3531 (2007).http://dx.doi.org/10.1088/0953-4075/40/17/020
56. A. Gauf, L. R. Hargreaves, A. Jo, J. Tanner, and M. A. Khakoo, Phys. Rev. A 85, 052717 (2012).http://dx.doi.org/10.1103/PhysRevA.85.052717
57. C. S. Trevisan, A. E. Orel, and T. N. Rescigno, J. Phys. B: At., Mol. Opt. Phys. 39, L255 (2006).http://dx.doi.org/10.1088/0953-4075/39/12/L01
58. C. Winstead and V. McKoy, J. Chem. Phys. 125, 074302 (2006).http://dx.doi.org/10.1063/1.2263824
59. C. Szmytkowski, P. Mozejko, E. Ptasińska-Denga, and A. Sabisz, Phys. Rev. A 82, 032701 (2010).http://dx.doi.org/10.1103/PhysRevA.82.032701
60. A. Zecca, C. Perazzolli, and M. J. Brunger, J. Phys. B: At., Mol. Opt. Phys. 38, 2079 (2005).http://dx.doi.org/10.1088/0953-4075/38/13/002
61. K. Regeta and M. Allan, Phys. Rev. A 91, 012707 (2015).http://dx.doi.org/10.1103/PhysRevA.91.012707
62. A. R. Milosavljević, A. Giuliani, D. Šević, M.-J. Hubin-Franskin, and B. P. Marinković, Eur. Phys. J. D 35, 411 (2005).http://dx.doi.org/10.1140/epjd/e2005-00191-8
63. W. Y. Baek, M. Bug, H. Rabus, E. Gargioni, and B. Grosswendt, Phys. Rev. A 86, 032702 (2012).http://dx.doi.org/10.1103/PhysRevA.86.032702
64. J. B. Maljković, F. Blanco, R. Curik, G. García, B. P. Marinković, and A. R. Milosavljević, J. Chem. Phys. 137, 064312 (2012).http://dx.doi.org/10.1063/1.4742759
65. D. B. Jones, R. F. C. Neves, M. C. A. Lopes, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, M. A. P. Lima, G. García, P. Limão-Vieira, and M. J. Brunger, J. Chem. Phys. 144, 124309 (2016).http://dx.doi.org/10.1063/1.4944615