TY - JOUR
T1 - Mean excitation energies for molecular ions
AU - Jensen, Phillip W. K.
AU - Sauer, Stephan P. A.
AU - Oddershede, Jens
AU - Sabin, John R.
PY - 2017/3/1
Y1 - 2017/3/1
N2 - The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.
AB - The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.
KW - Faculty of Science
KW - Mean excitation energy
KW - Stopping Power
KW - Molecular Ions
KW - Quantum Chemistry
KW - Computational Chemistry
KW - Excitation Energy
U2 - 10.1016/j.nimb.2016.12.034
DO - 10.1016/j.nimb.2016.12.034
M3 - Journal article
SN - 0168-583X
VL - 394
SP - 73
EP - 80
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
ER -