Low-energy electron collisions with the alanine molecule

被引：16

作者：

Fujimoto, Milton M. ^{[1
]}

Tennyson, Jonathan ^{[2
]}

Michelin, Sergio E. ^{[3
]}

机构：

[1] Univ Fed Parana, Dept Fis, BR-81531990 Curitiba, Parana, Brazil

[2] UCL, Dept Phys & Astron, London WC1E 6BT, England

[3] Univ Fed Santa Catarina, Dept Fis, BR-88040900 Florianopolis, SC, Brazil

来源：

EUROPEAN PHYSICAL JOURNAL D | 2014年 / 68卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

DIFFERENTIAL CROSS-SECTIONS; IMPACT IONIZATION; R-MATRIX; SLOW-ELECTRONS; STRAND BREAKS; DNA; SCATTERING; DAMAGE; SPECTROSCOPY; ATTACHMENT;

D O I：

10.1140/epjd/e2014-40673-x

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

A theoretical study on elastic electron collisions with two conformers of amino acid alanine (CH3CH(NH2)COOH) is reported. Differential and integral cross sections are computed for collision energies in the 1-10 eV range. The UK molecular R-matrix codes are used to compute scattering amplitudes within the static exchange plus polarization (SEP) approximation. Both alanine conformers have large permanent dipole moment so to calculate cross sections the Born closure procedure is included to take into account long-range interactions. Comparisons of calculated differential cross sections with available data for glycine are made and display certain similarities. Two shape resonances are detected for each conformer: a narrow one located at 2.7 eV and 3.5 eV which is probably associated with the unoccupied pi (au) orbital of the carboxyl group, and a broader resonance at 8.6 eV and 9.8 eV.

引用

页数：8

共 76 条

[1] Low energy electron impact in gas phase glycine, alanine and propanoic acid: Electronic, vibrational excitations and negative ions [J].

Abouaf, R. .

CHEMICAL PHYSICS LETTERS, 2008, 451 (1-3) :25-30

[2] Negative ions in thymine and 5-bromouracil produced by low energy electrons [J].

Abouaf, R ;

Pommier, J ;

Dunet, H .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2003, 226 (03) :397-403

[3] Temporary anion states of selected amino acids [J].

Aflatooni, K ;

Hitt, B ;

Gallup, GA ;

Burrow, FD .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (14) :6489-6494

[4] Electron-induced damage of DNA and its components: Experiments and theoretical models [J].

Baccarelli, Isabella ;

Bald, Ilko ;

Gianturco, Franco A. ;

Illenberger, Eugen ;

Kopyra, Janina .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2011, 508 (1-2) :1-44

[5] Low energy electron-induced reactions in gas phase 1,2,3,5-tetra-O-acetyl-β-D-ribofuranose:: A model system for the behavior of sugar in DNA [J].

Bald, Ilko ;

Kopyra, Janina ;

Dabkowska, Iwona ;

Antonsson, Egill ;

Illenberger, Eugen .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (07)

[6] 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

[7] 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

[8] Damage to model DNA fragments by 0.25-1.0 eV electrons attached to a thymine π* orbital [J].

Berdys, J ;

Skurski, P ;

Simons, J .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (18) :5800-5805

[9] Calculated cross sections for electron elastic and inelastic scattering from DNA and RNA bases [J].

Blanco, F. ;

Garcia, G. .

PHYSICS LETTERS A, 2007, 360 (06) :707-712

[10] The gas-phase structure of alanine [J].

Blanco, S ;

Lesarri, A ;

López, JC ;

Alonso, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (37) :11675-11683

← 1 2 3 4 5 6 7 8 →