Ab initio Molecular Dynamics Simulation Study of Dissociation Electron Attachment to Lactic Acid and Isomer.

ABSTRACT

Dissociation processes of lactic acid and its isomer formed by low-energy dissociation electron attachment (DEA) in the gas phase are investigated by using ab initio molecular dynamics (MD) simulations. The ab initio MD simulations using an atom-centered density matrix propagation (ADMP) method are carried out to investigate the DEA dissociation process of lactic acid and its isomer. The analysis of the simulated dissociation trajectories of lactic acid and its isomer indicates that the C-C, C-H, and C-O bonds are cleaved within femtoseconds of the simulation time scale in the DEA dissociation process, and the difference in dissociation trajectory depends on the size of the three basis sets. The simulation results enable us to gain insights into the DEA dissociation process of lactic acid and its isomer. In this work, we present a comparative study of the 6-31 + G(d,p), 6-311++G(2d,2p), and Aug-cc-pVDZ basis sets of the DEA dissociation simulation of lactic acid and its isomer. The comparative study results indicate that the 6-311++G(2d,2p) is an excellent basis set for the ADMP trajectory simulation of lactic acid and its isomer in the DEA dissociation process. The natural bond orbital (NBO) analysis is carried out to characterize variation in the charge population and charge transfer accompanied by the C-C, C-H, and C-O bond dissociation processes for lactic acid and its isomer in the ADMP trajectory simulation. ADMP simulation and NBO analysis of the dissociation trajectory is considered an important initial and decisive step in DEA dissociation dynamics for lactic acid and its isomer.