R-matrix study of elastic and inelastic electron collisions with cytosine and thymine

被引:22
作者
Dora, Amar [1 ,2 ]
Bryjko, Lilianna [3 ]
van Mourik, Tanja [3 ]
Tennyson, Jonathan [1 ]
机构
[1] UCL, Dept Phys & Astron, London WC1E 6BT, England
[2] Univ Paris 11, Aime Cotton Lab, CNRS, F-91405 Orsay, France
[3] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland
基金
英国工程与自然科学研究理事会;
关键词
LOW-ENERGY-ELECTRON; CROSS-SECTIONS; STRAND BREAKS; DNA BASES; SCATTERING; ATTACHMENT; URACIL; RESONANCES; EXCITATION; IMPACT;
D O I
10.1088/0953-4075/45/17/175203
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Ab initio scattering calculations for low-energy electron collisions with gas-phase DNA pyrimidine bases (cytosine and thymine) are performed using the R-matrix method. The low-lying resonant states of the anions, formed due to electron capture by the bases, are identified using different levels of theory, including static exchange, static exchange plus polarization, and close-coupling approximations. For both the bases, all of our scattering models find three shape resonances of 2A '' (pi) symmetry lying below 10 eV, in accordance with other calculations and experimental observations. In addition to these, a fourth 2A '' resonance is found in all models for thymine and in our best model, i.e. the uncontracted close-coupling approximation, for cytosine. This model places the fourth 2A '' resonance in both systems in the 6-7 eV range. No evidence is found for the presence of low-lying Feshbach resonances in either system. Integral cross sections for electronically elastic and inelastic collisions are also presented.
引用
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页数:9
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  • [1] Structures in dissociative electron attachment cross-sections in thymine, uracil and halouracils
    Abouaf, R
    Dunet, H
    [J]. EUROPEAN PHYSICAL JOURNAL D, 2005, 35 (02) : 405 - 410
  • [2] The triplet state of cytosine and its derivatives: Electron impact and quantum chemical study
    Abouaf, R
    Pommier, J
    Dunet, H
    Quan, P
    Nam, PC
    Nguyen, MT
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (23) : 11668 - 11674
  • [3] Dissociative electron attachment in uracil: Total anion yield
    Aflatooni, K
    Scheer, AM
    Burrow, PD
    [J]. CHEMICAL PHYSICS LETTERS, 2005, 408 (4-6) : 426 - 428
  • [4] Electron attachment energies of the DNA bases
    Aflatooni, K
    Gallup, GA
    Burrow, PD
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (31) : 6205 - 6207
  • [5] Electron-induced damage of DNA and its components: Experiments and theoretical models
    Baccarelli, Isabella
    Bald, Ilko
    Gianturco, Franco A.
    Illenberger, Eugen
    Kopyra, Janina
    [J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2011, 508 (1-2): : 1 - 44
  • [6] Electron collisions with ClO using the R-matrix method
    Baluja, KL
    Mason, NJ
    Morgan, LA
    Tennyson, J
    [J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2000, 33 (20) : L677 - L684
  • [7] Absolute cross sections for electronic excitations of cytosine by low energy electron impact
    Bazin, M.
    Michaud, M.
    Sanche, L.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (15)
  • [8] Low-energy electron collisions with tetrahydrofuran
    Bouchiha, D
    Gorfinkiel, JD
    Caron, LG
    Sanche, L
    [J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2006, 39 (04) : 975 - 986
  • [9] Boudaïffa B, 2000, SCIENCE, V287, P1658, DOI 10.1126/science.287.5458.1658
  • [10] R-matrix calculation of low-energy electron collisions with phosphoric acid
    Bryjko, Lilianna
    van Mourik, Tanja
    Dora, Amar
    Tennyson, Jonathan
    [J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2010, 43 (23)