R-matrix calculation of low-energy electron collisions with phosphoric acid

被引:12
作者
Bryjko, Lilianna [1 ]
van Mourik, Tanja [1 ]
Dora, Amar [2 ]
Tennyson, Jonathan [2 ]
机构
[1] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland
[2] UCL, Dept Phys & Astron, London WC1E 6BT, England
基金
英国工程与自然科学研究理事会;
关键词
DNA; DAMAGE;
D O I
10.1088/0953-4075/43/23/235203
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Electron collision calculations are performed on two conformers of H3PO4, a weakly dipolar form with all OH groups pointing up and a strongly dipolar form where one OH group points down. Strong evidence is found for a broad shape resonance at about 7 eV for both conformers, although the precise parameters of this resonance are sensitive to the details of the target wavefunction used. Ten-state close-coupling calculations suggest the presence of very narrow Feshbach resonances in a similar energy region. Again both conformers behave similarly. Elastic and electronically inelastic cross sections are calculated for both conformers.
引用
收藏
页数:6
相关论文
共 37 条
[1]   Total dissociative electron attachment cross sections for molecular constituents of DNA [J].
Aflatooni, K. ;
Scheer, A. M. ;
Burrow, P. D. .
JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (05)
[2]  
[Anonymous], REVISION E 01
[3]  
[Anonymous], 2002, Oxidative Phosphorylation
[4]   Electron collisions with ClO using the R-matrix method [J].
Baluja, KL ;
Mason, NJ ;
Morgan, LA ;
Tennyson, J .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2000, 33 (20) :L677-L684
[5]   Mechanism for damage to DNA by low-energy electrons [J].
Barrios, R ;
Skurski, P ;
Simons, J .
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (33) :7991-7994
[6]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[7]   Damage to model DNA fragments from very low-energy (<1 eV) electrons [J].
Berdys, J ;
Anusiewicz, I ;
Skurski, P ;
Simons, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (20) :6441-6447
[8]   Theoretical study of damage to DNA by 0.2-1.5 eV electrons attached to cytosine [J].
Berdys, J ;
Anusiewicz, I ;
Skurski, P ;
Simons, J .
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (15) :2999-3005
[9]  
Blum K., 1998, Adv. At., Mol., V38, P39
[10]  
Boudaïffa B, 2000, SCIENCE, V287, P1658, DOI 10.1126/science.287.5458.1658