Electron-attachment resonances of glycine zwitterions from quantum scattering calculations: modeling macrosolvation effects.
A computational study of the quantum dynamics for low-energy electrons scattered by the isolated zwitterionic species of the glycine molecule is carried out using a model interaction potential described in the main text. The macroscopic effects of water solvation on the target molecule in the electron scattering problem are described through a continuum polarizable model (CPCM) which modifies the target molecular structure. In such a way, realistic molecular orbitals depicting the glycine zwitterion in solution are used to model the electron-molecule interaction. The results of the calculations indicate the presence of five different transient negative ions (TNIs) formed at energies from the threshold and up to about 6 eV. Although no nuclear motion was explicitly considered in the ensuing decay processes, the analysis of the nodal structures and density distributions for the resonant excess electron wavefunctions over the molecular space suggests possible anionic fragmentations that produce (Gly-H)-, H-, -CO2-, and -NH3. The likely consequences of such releases into the medium are briefly discussed.
Baccarelli
I
I
Supercomputing Consortium for University and Research, CASPUR, Via dei Tizii 6b, 00185 Rome, Italy.
Grandi
A
A
Gianturco
F A
FA
Lucchese
R R
RR
Sanna
N
N
D004583:Electrons; D005998:Glycine / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D012995:Solubility
D005998:Glycine