Statistical-law formulas for zero- to two-electron-transfer probabilities in proton-molecule and proton cancer therapy reactions from electron nuclear dynamics theory.

We present the first quantum-mechanical derivation of statistical-law formulas to calculate zero- to two-electron transfers (ETs) in proton-molecule reactions. The original statistical derivation assumed that the n-ET probabilities of N electrons in a shell obey an N-trial binomial distribution with success probability equal to an individual one-ET probability; the latter was heuristically identified with the number of transferred electrons from the integrated charge density. The obtained formulas proved accurate to calculate ET cross sections in proton-molecule and proton cancer therapy (PCT) reactions.

Electron nuclear dynamics of H + CO (000) → H + CO () at = 20.5-30 eV with coherent-states quantum reconstruction procedure.

The simplest-level electron nuclear dynamics (SLEND) method with the coherent-states (CSs) quantum reconstruction procedure (CSQRP) is applied to the scattering system H+ + CO2 (000) → H+ + CO2 (v1v2v3) at ELab = 20.5-30 eV. Relevant for astrophysics, atmospheric chemistry and proton cancer therapy, this system undergoes collision-induced vibrational excitations in CO2.

Symmetry-breaking effects on time-dependent dynamics: correct differential cross sections and other properties in H + CH at E = 30 eV.

We present a computational procedure that introduces low degrees of symmetry breaking into a restricted Hartree-Fock (RHF) state in order to induce higher symmetry breaking during the state's subsequent dynamics. The symmetries herein considered are those of electronic HF states as classified by Fukutome; those symmetries affect bond dissociations and internal rotations among other phenomena. Therefore, this investigation extends a part of Fukutome's time-independent analysis of symmetry breaking to the time-dependent (dynamical) regime.

Electron Nuclear Dynamics Simulations of Proton Cancer Therapy Reactions: Water Radiolysis and Proton- and Electron-Induced DNA Damage in Computational Prototypes.

Proton cancer therapy (PCT) utilizes high-energy proton projectiles to obliterate cancerous tumors with low damage to healthy tissues and without the side effects of X-ray therapy. The healing action of the protons results from their damage on cancerous cell DNA. Despite established clinical use, the chemical mechanisms of PCT reactions at the molecular level remain elusive.

Dynamics of H+ + CO at E(Lab) = 30 eV.

The astrophysically relevant system H(+) + CO (v(i) = 0) → H(+) + CO (v(f)) at E(Lab) = 30 eV is studied with the simplest-level electron nuclear dynamics (SLEND) method. This investigation follows previous successful SLEND studies of H(+) + H(2) and H(+) + N(2) at E(Lab) = 30 eV [J. Morales, A.

Dynamics of H+ + N2 at E(Lab) = 30 eV.

The H(+) + N(2) system at E(Lab) = 30 eV, relevant in astrophysics, is investigated with the simplest-level electron nuclear dynamics (SLEND) method. SLEND is a time-dependent, direct, variational, non-adiabatic method that employs a classical-mechanics description for the nuclei and a single-determinantal wavefunction for the electrons. A canonical coherent-states procedure, intrinsic to SLEND, is used to reconstruct quantum vibrational properties from the SLEND classical mechanics.