The Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA Nucleobases

TY - JOUR

T1 - The Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA Nucleobases

AU - Sauer, Stephan P. A.

AU - Oddershede, Jens

AU - Sabin, John R.

PY - 2010/12/9

Y1 - 2010/12/9

N2 - As the mean excitation energy of a molecule is the materials parameter that describes the energy transfer from a swift ion to a molecule, knowledge of it and its properties are necessary to an understanding of ion-molecule interactions. A particularly important case is the interaction of fast ions with biological material. In this contribution we calculate the mean excitation energies of the nucleobases using the polarization propagator formalism. The mean excitation energies and their directional components are calculated, as are the influence of hydrogen bonding and nucleoside formation. We find that the mean excitation energies of the five nucleobases are remarkably similar, but sensitive to the orientation of the target base with respect to the ion beam direction. The mean excitation energies are also very stable with respect to hydrogen bonding and nucleoside formation.

AB - As the mean excitation energy of a molecule is the materials parameter that describes the energy transfer from a swift ion to a molecule, knowledge of it and its properties are necessary to an understanding of ion-molecule interactions. A particularly important case is the interaction of fast ions with biological material. In this contribution we calculate the mean excitation energies of the nucleobases using the polarization propagator formalism. The mean excitation energies and their directional components are calculated, as are the influence of hydrogen bonding and nucleoside formation. We find that the mean excitation energies of the five nucleobases are remarkably similar, but sensitive to the orientation of the target base with respect to the ion beam direction. The mean excitation energies are also very stable with respect to hydrogen bonding and nucleoside formation.

U2 - 10.1021/jp1021054

DO - 10.1021/jp1021054

M3 - Journal article

SN - 1932-7447

VL - 114

SP - 20335

EP - 20341

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

ER -