The Journal of Chemical Physics · 2012 · 37 citations · 56 references
Natural SciencesChemistryPhysicsMolecular BiophysicsMolecular PhysicsSpectroscopyDna ChemistryDna DamageDna StructureMolecular DynamicsMolecular Orbital TheoryNucleic Acid DynamicsDeoxyribonucleic Acid (Dna) StructureDifferential Cross SectionsElectron Impact IonizationHighest Occupied Molecular OrbitalMolecular Dynamics Of Nucleic AcidsRadiation DamageRadiation Damage EffectsRadiation-induced Dna Damage
Cross section data for electron scattering from DNA are important for modelling radiation damage in biological systems. Triply differential cross sections for the electron impact ionization of the highest occupied outer valence orbital of tetrahydrofurfuryl alcohol, which can be considered as an analogue to the deoxyribose backbone molecule in DNA, have been measured using the (e,2e) technique. The measurements have been performed with coplanar asymmetric kinematics at an incident electron energy of 250 eV, an ejected electron energy of 20 eV, and at scattered electron angles of -5°, -10°, and -15°. Experimental results are compared with corresponding theoretical calculations performed using the molecular 3-body distorted wave model. Some important differences are observed between the experiment and calculations.
56
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Nathalie Godbout, Dennis R. Salahub, Jan Andzelm et al. · Canadian Journal of Chemistry · 1992 · 3K citations
Natural Sciences, Chemistry, Physics +14
Célia Fonseca Guerra, J. G. Snijders, G. te Velde et al. · Theoretical Chemistry Accounts · 1998 · 1.5K citations · Full text