Aca - Departamento de Física - Universidad Técnica Federico Santa ...
Aca - Departamento de Física - Universidad Técnica Federico Santa ... Aca - Departamento de Física - Universidad Técnica Federico Santa ...
V Encuentro Sud Americano de Colisiones Inelásticas en la Materia Quantum-mechanical and classical cross sections for ionization and capture induced by light ions on DNA and RNA nucleobases C. Champion 1 , H. Lekadir 1 , M. E. Galassi 2 , O. Fojón 2 , R. D. Rivarola 2 , and J. Hanssen 1 1 Laboratoire de Physique Moléculaire et des Collisions, Université Paul Verlaine-Metz, Metz, France 2 Instituto de Física Rosario, CONICET, Universidad Nacional de Rosario, Rosario, Argentina Corresponding author: champion@univ-metz.fr DNA lesions and more particularly those involved in clustered damages are nowadays considered of prime importance for describing the post-irradiation cellular survival [1]. Indeed, these complex radio-damages may induce critical DNA lesions like double strand breaks whose relevance has been clearly identified in the radio-induced cellular death process [2]. Under these conditions, further theoretical models as well as experimental data on ion-induced collisions at the DNA level remain still today crucial. Until recently, measurements on such biological systems remain scarce and are essentially limited to studies of mechanisms of radiation damage only explored at the mesoscopic scale and not at the single molecule (nanometric) one. In this context, ionization and fragmentation of isolated gas-phase nucleobases have received only little interest and were essentially focused on the cross section determination for electroninduced collisions. Ion-induced collisions have rarely been reported in the literature and to the best of our knowledge, only few works exist. Thus, Schalthölter and co-workers have extensively studied the fragmentation modes induced by Xe q+ ions (q = 5-25) [3] and C q+ ions (q = 1- 6) [4] on isolated nucleobases and more recently on nucleobase clusters [5]. Proton-induced collisions on DNA and RNA bases have been also experimentally investigated by many groups. Let us cite for example the work of Coupier et al. [6] where ionization and fragmentation of uracil molecules induced by protons were studied by means of coincidence techniques. More recently, Moretto-Capelle and co-workers have studied the ionization and fragmentation of isolated DNA/RNA bases and uridine nucleoside induced by protons [7]. Finally, note that very recently Alvarado et al. [8] have studied collisions of slow light ions, namely, keV-H + , He 2+ and C + ions with DNA building blocks. On the theoretical side, many attempts were proposed for predicting total ionization cross sections of simple biological molecules including DNA/RNA bases. Among them, we essentially find in the literature two major approaches dedicated to electron-induced collisions, namely, that proposed by Deutsch et al. [9] and commonly used by many groups and that based on the Binary-Encounter-Bethe (BEB) theory initially proposed by Kim and Rudd [10]. Ion-induced collisions on DNA bases have been less studied and we essentially find two approaches in the literature: a first (semi)-classical one generally based on classical-trajectory Monte Carlo (CTMC) type approaches, and a second one developed in the quantummechanical framework and limited - for the major part of the existing studies - to the use of the first Born approximation. Let us first illustrate the “semi-classical group” by the study of Bacchus-Montabonel et al. [11] where C q+ (q = 2-4) induced collisions with uracil have been investigated pointing out the strong dependence of the charge-transfer process with respect to the molecular target orientation. In the same kind of approach, we have recently applied a relatively simple classical model which combines a homemade CTMC code with a classical over-barrier (COB) criteria to estimate the total cross sec- 52 Valparaíso, Chile
V Encuentro Sud Americano de Colisiones Inelásticas en la Materia tions of single electron loss processes (capture and ionization) for collisions between multiply charged ions, namely, H + , He 2+ and C 6+ (with impact energies ranging from 10 keV/amu to 10 MeV/amu) and DNA/RNA bases [12-13]. To the best of our knowledge the second group of “quantum mechanical approaches” is only represented by the recent work of Dal Cappello et al. [14] where differential and total ionization cross sections have been reported for protons impinging on cytosine molecules. However, the obtained total cross sections exhibited large discrepancies in magnitude as well as in shape with our recent CTMC predictions [13], these later showing nevertheless a very good agreement with semi-classical results obtained by using the simple Rutherford formula proposed by Stolterfoht et al. [15]. In the present work, quantum-mechanical and classical calculations of doubly and singly differential as well as total cross sections are presented for ionization and capture processes induced by proton, α-particle and bare ion carbon beams impacting on adenine, cytosine, thymine and guanine bases. TCS (10 -16 cm 2 ) 1 0 2 1 0 1 1 0 0 C B 1 1 0 -1 a ) H + + A d e n in e C D W - E IS C T M C - C O B e x p e r im e n ta l 1 0 2 c ) H + + T h ym in e b ) H + + C y to s in e d ) H + + G u a n in e References [1] A. Yokoya et al., Radiat. Phys. Chem. 77, 1280 (2008). [2] H. Nikjoo and L. Lindborg, Phys. Med. Biol. 55, R65 (2010). [3] J. de Vries et al., Phys. Rev. Lett. 91, 053401 (2003). [4] J. de Vries et al., Eur. Phys. J. D 24, 161 (2003). [5] T. Schlathölter et al., Chem. Phys. Chem. 7, 2339 (2006). [6] B. Coupier et al., Eur. Phys. J. D 20, 459 (2002). [7] A. Le Padellec et al., J. Phys: Conf. Series 101, 012007 (2008). [8] F. Alvadaro et al., J. Chem. Phys. 127, 034301 (2007). [9] H. Deutsch et al., Int. J. Mass. Spectrom. 197, 37 (2000). [10] Y. K. Kim and M. E. Rudd, Phys. Rev. A 50, 3954 (1994). [11] M. C. Bacchus-Montabonel et al., Phys. Rev. A 72, 052706 (2005). [12] I. Abbas et al., Phys. Med. Biol. 53, N41 (2008). [13] H. Lekadir et al., Phys. Rev. A 79, 062710. [14] C. Dal Cappello et al., Phys. Rev. A 78, 042702 (2008). [15] N. Stolterforht, R. D. DuBois and R. D. Rivarola in Electron emission in heavy ion-atom collisions, edited by G. Ecker, P. Lambropoulos, I. I. Sobel’man, and H. Walther (Springer series on Atoms and Plasma, Berlin, 1997). 1 0 1 1 0 0 1 0 -1 1 0 1 1 0 2 1 0 3 1 0 4 1 0 15 1 0 2 1 0 3 1 0 4 1 0 5 In c id e n t p ro to n e n e rg y (k e V /u ) Figure 1. Total ionization cross sections (10 -16 cm 2 ) for the four DNA bases here investigated, namely, adenine (panel a), cytosine (panel b), thymine (panel c), and guanine (panel d) impacted by protons. 53 Valparaíso, Chile
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V Encuentro Sud Americano <strong>de</strong> Colisiones Inelásticas en la Materia<br />
tions of single electron loss processes (capture<br />
and ionization) for collisions between multiply<br />
charged ions, namely, H + , He 2+ and C 6+ (with<br />
impact energies ranging from 10 keV/amu to<br />
10 MeV/amu) and DNA/RNA bases [12-13]. To<br />
the best of our knowledge the second group of<br />
“quantum mechanical approaches” is only represented<br />
by the recent work of Dal Cappello et al.<br />
[14] where differential and total ionization cross<br />
sections have been reported for protons impinging<br />
on cytosine molecules. However, the obtained<br />
total cross sections exhibited large discrepancies<br />
in magnitu<strong>de</strong> as well as in shape with<br />
our recent CTMC predictions [13], these later<br />
showing nevertheless a very good agreement<br />
with semi-classical results obtained by using the<br />
simple Rutherford formula proposed by Stolterfoht<br />
et al. [15].<br />
In the present work, quantum-mechanical<br />
and classical calculations of doubly and singly<br />
differential as well as total cross sections are<br />
presented for ionization and capture processes<br />
induced by proton, α-particle and bare ion<br />
carbon beams impacting on a<strong>de</strong>nine, cytosine,<br />
thymine and guanine bases.<br />
TCS (10 -16 cm 2 )<br />
1 0 2<br />
1 0 1<br />
1 0 0<br />
C B 1<br />
1 0 -1<br />
a ) H +<br />
+ A d e n in e<br />
C D W - E IS<br />
C T M C - C O B<br />
e x p e r im e n ta l<br />
1 0 2 c ) H + + T h ym in e<br />
b ) H +<br />
+ C y to s in e<br />
d ) H +<br />
+ G u a n in e<br />
References<br />
[1] A. Yokoya et al., Radiat. Phys. Chem. 77,<br />
1280 (2008).<br />
[2] H. Nikjoo and L. Lindborg, Phys. Med. Biol.<br />
55, R65 (2010).<br />
[3] J. <strong>de</strong> Vries et al., Phys. Rev. Lett. 91, 053401<br />
(2003).<br />
[4] J. <strong>de</strong> Vries et al., Eur. Phys. J. D 24, 161<br />
(2003).<br />
[5] T. Schlathölter et al., Chem. Phys. Chem. 7,<br />
2339 (2006).<br />
[6] B. Coupier et al., Eur. Phys. J. D 20, 459<br />
(2002).<br />
[7] A. Le Pa<strong>de</strong>llec et al., J. Phys: Conf. Series<br />
101, 012007 (2008).<br />
[8] F. Alvadaro et al., J. Chem. Phys. 127,<br />
034301 (2007).<br />
[9] H. Deutsch et al., Int. J. Mass. Spectrom.<br />
197, 37 (2000).<br />
[10] Y. K. Kim and M. E. Rudd, Phys. Rev. A<br />
50, 3954 (1994).<br />
[11] M. C. Bacchus-Montabonel et al., Phys.<br />
Rev. A 72, 052706 (2005).<br />
[12] I. Abbas et al., Phys. Med. Biol. 53, N41<br />
(2008).<br />
[13] H. Lekadir et al., Phys. Rev. A 79, 062710.<br />
[14] C. Dal Cappello et al., Phys. Rev. A 78,<br />
042702 (2008).<br />
[15] N. Stolterforht, R. D. DuBois and R. D.<br />
Rivarola in Electron emission in heavy ion-atom<br />
collisions, edited by G. Ecker, P. Lambropoulos,<br />
I. I. Sobel’man, and H. Walther (Springer series<br />
on Atoms and Plasma, Berlin, 1997).<br />
1 0 1<br />
1 0 0<br />
1 0 -1<br />
1 0 1 1 0 2 1 0 3 1 0 4 1 0 15<br />
1 0 2 1 0 3 1 0 4 1 0 5<br />
In c id e n t p ro to n e n e rg y (k e V /u )<br />
Figure 1. Total ionization cross sections (10 -16 cm 2 )<br />
for the four DNA bases here investigated, namely,<br />
a<strong>de</strong>nine (panel a), cytosine (panel b), thymine (panel<br />
c), and guanine (panel d) impacted by protons.<br />
53 Valparaíso, Chile