TY - JOUR
T1 - Coherent-states dynamics of the H+ + HF reaction at ELab = 30 eV
T2 - A complete electron nuclear dynamics investigation
AU - Maiti, Buddhadev
AU - Sadeghi, Raymond
AU - Austin, Anthony
AU - Morales, Jorge A.
N1 - Copyright:
Copyright 2007 Elsevier B.V., All rights reserved.
PY - 2007/11/9
Y1 - 2007/11/9
N2 - Results of a complete investigation of the H+ + HF reaction at ELab = 30 eV with the electron nuclear dynamics (END) and the coherent-states dynamics (CSD) theories are herein presented. Current END-CSD methodology employs frozen Gaussian wave packet in the semiclassical limit of ℏ → 0 for the nuclei, and a single-determinantal Thouless coherent state (CS) for the electrons. The simulated 400 CS trajectories from five independent HF target orientations provide a complete description of the reactive processes in this system, including: non-charge-transfer scattering (NCTS), charge-transfer scattering (CTS), hydrogen fluoride dissociation (H-F D), and hydrogen rearrangement (HR). Several aspects of the reactions dynamics, such as mechanistic details and rainbow angles effects, are discussed. Differential and integral cross sections are evaluated via a novel CS formulation of those properties in conjunction with semiclassical techniques. The calculated total differential cross section shows an excellent agreement with available experimental results.
AB - Results of a complete investigation of the H+ + HF reaction at ELab = 30 eV with the electron nuclear dynamics (END) and the coherent-states dynamics (CSD) theories are herein presented. Current END-CSD methodology employs frozen Gaussian wave packet in the semiclassical limit of ℏ → 0 for the nuclei, and a single-determinantal Thouless coherent state (CS) for the electrons. The simulated 400 CS trajectories from five independent HF target orientations provide a complete description of the reactive processes in this system, including: non-charge-transfer scattering (NCTS), charge-transfer scattering (CTS), hydrogen fluoride dissociation (H-F D), and hydrogen rearrangement (HR). Several aspects of the reactions dynamics, such as mechanistic details and rainbow angles effects, are discussed. Differential and integral cross sections are evaluated via a novel CS formulation of those properties in conjunction with semiclassical techniques. The calculated total differential cross section shows an excellent agreement with available experimental results.
KW - Coherent states theory
KW - Proton-molecule collisions
KW - Scattering
UR - http://www.scopus.com/inward/record.url?scp=35548958218&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2007.07.033
DO - 10.1016/j.chemphys.2007.07.033
M3 - Article
AN - SCOPUS:35548958218
VL - 340
SP - 105
EP - 119
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -